1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate

C160H213ClN12O42P6S5 — CID 158813620

IUPAC1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate
SMILESCCOP(=O)(COc1ccc(C(=O)OC)cc1)OCC.CCOP(=O)(COc1ccc(CCl)cc1)OCC.CCOP(=O)(COc1ccc(CO)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(CO)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.COC(=O)c1ccc(O)cc1.COc1cccc(Sc2nc(CO)[nH]c2C(C)C)c1.COc1cccc(Sc2nc(COCc3ccccc3)[nH]c2C(C)C)c1
InChIInChI=1S/2C27H36N3O7PS.C26H35N2O6PS.C21H24N2O2S.C14H18N2O2S.C13H19O6P.C12H18ClO4P.C12H19O5P.C8H8O3/c2*1-6-36-38(32,37-7-2)18-35-21-13-11-20(12-14-21)16-30-24(17-34-27(28)31)29-25(19(3)4)26(30)39-23-10-8-9-22(15-23)33-5;1-6-33-35(30,34-7-2)18-32-21-13-11-20(12-14-21)16-28-24(17-29)27-25(19(3)4)26(28)36-23-10-8-9-22(15-23)31-5;1-15(2)20-21(26-18-11-7-10-17(12-18)24-3)23-19(22-20)14-25-13-16-8-5-4-6-9-16;1-9(2)13-14(16-12(8-17)15-13)19-11-6-4-5-10(7-11)18-3;1-4-18-20(15,19-5-2)10-17-12-8-6-11(7-9-12)13(14)16-3;2*1-3-16-18(14,17-4-2)10-15-12-7-5-11(9-13)6-8-12;1-11-8(10)6-2-4-7(9)5-3-6/h2*8-15,19H,6-7,16-18H2,1-5H3,(H2,28,31);8-15,19,29H,6-7,16-18H2,1-5H3;4-12,15H,13-14H2,1-3H3,(H,22,23);4-7,9,17H,8H2,1-3H3,(H,15,16);6-9H,4-5,10H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8,13H,3-4,9-10H2,1-2H3;2-5,9H,1H3
InChIKeyIUZKYRCZLSDWFL-UHFFFAOYSA-N
MW3358.14 g/mol
LogP38.79
Rot. Bonds82

About 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate

1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate (PubChem CID 158813620) has the molecular formula C160H213ClN12O42P6S5 and a molecular weight of 3358.14 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate
PubChem CID158813620
Molecular FormulaC160H213ClN12O42P6S5
Molecular Weight3358.14 g/mol
Exact Mass3355.16
IUPAC Name1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate
SMILESCCOP(=O)(COc1ccc(C(=O)OC)cc1)OCC.CCOP(=O)(COc1ccc(CCl)cc1)OCC.CCOP(=O)(COc1ccc(CO)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(CO)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.COC(=O)c1ccc(O)cc1.COc1cccc(Sc2nc(CO)[nH]c2C(C)C)c1.COc1cccc(Sc2nc(COCc3ccccc3)[nH]c2C(C)C)c1
InChIInChI=1S/2C27H36N3O7PS.C26H35N2O6PS.C21H24N2O2S.C14H18N2O2S.C13H19O6P.C12H18ClO4P.C12H19O5P.C8H8O3/c2*1-6-36-38(32,37-7-2)18-35-21-13-11-20(12-14-21)16-30-24(17-34-27(28)31)29-25(19(3)4)26(30)39-23-10-8-9-22(15-23)33-5;1-6-33-35(30,34-7-2)18-32-21-13-11-20(12-14-21)16-28-24(17-29)27-25(19(3)4)26(28)36-23-10-8-9-22(15-23)31-5;1-15(2)20-21(26-18-11-7-10-17(12-18)24-3)23-19(22-20)14-25-13-16-8-5-4-6-9-16;1-9(2)13-14(16-12(8-17)15-13)19-11-6-4-5-10(7-11)18-3;1-4-18-20(15,19-5-2)10-17-12-8-6-11(7-9-12)13(14)16-3;2*1-3-16-18(14,17-4-2)10-15-12-7-5-11(9-13)6-8-12;1-11-8(10)6-2-4-7(9)5-3-6/h2*8-15,19H,6-7,16-18H2,1-5H3,(H2,28,31);8-15,19,29H,6-7,16-18H2,1-5H3;4-12,15H,13-14H2,1-3H3,(H,22,23);4-7,9,17H,8H2,1-3H3,(H,15,16);6-9H,4-5,10H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8,13H,3-4,9-10H2,1-2H3;2-5,9H,1H3
InChIKeyIUZKYRCZLSDWFL-UHFFFAOYSA-N
XLogP38.79
TPSA672.92 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds82
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003358.14
LogP ≤ 538.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate?
The IUPAC name of 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate (CID 158813620) is 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate.
What is the SMILES notation for 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate?
The canonical SMILES for 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate is CCOP(=O)(COc1ccc(C(=O)OC)cc1)OCC.CCOP(=O)(COc1ccc(CCl)cc1)OCC.CCOP(=O)(COc1ccc(CO)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(CO)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.CCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cccc(OC)c2)cc1)OCC.COC(=O)c1ccc(O)cc1.COc1cccc(Sc2nc(CO)[nH]c2C(C)C)c1.COc1cccc(Sc2nc(COCc3ccccc3)[nH]c2C(C)C)c1.
What is the InChIKey of 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate?
The InChIKey is IUZKYRCZLSDWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H36N3O7PS.C26H35N2O6PS.C21H24N2O2S.C14H18N2O2S.C13H19O6P.C12H18ClO4P.C12H19O5P.C8H8O3/c2*1-6-36-38(32,37-7-2)18-35-21-13-11-20(12-14-21)16-30-24(17-34-27(28)31)29-25(19(3)4)26(30)39-23-10-8-9-22(15-23)33-5;1-6-33-35(30,34-7-2)18-32-21-13-11-20(12-14-21)16-28-24(17-29)27-25(19(3)4)26(28)36-23-10-8-9-22(15-23)31-5;1-15(2)20-21(26-18-11-7-10-17(12-18)24-3)23-19(22-20)14-25-13-16-8-5-4-6-9-16;1-9(2)13-14(16-12(8-17)15-13)19-11-6-4-5-10(7-11)18-3;1-4-18-20(15,19-5-2)10-17-12-8-6-11(7-9-12)13(14)16-3;2*1-3-16-18(14,17-4-2)10-15-12-7-5-11(9-13)6-8-12;1-11-8(10)6-2-4-7(9)5-3-6/h2*8-15,19H,6-7,16-18H2,1-5H3,(H2,28,31);8-15,19,29H,6-7,16-18H2,1-5H3;4-12,15H,13-14H2,1-3H3,(H,22,23);4-7,9,17H,8H2,1-3H3,(H,15,16);6-9H,4-5,10H2,1-3H3;5-8H,3-4,9-10H2,1-2H3;5-8,13H,3-4,9-10H2,1-2H3;2-5,9H,1H3.
What are the key properties of 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate?
1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate has a molecular weight of 3358.14 g/mol, XLogP of 38.79, 82 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(diethoxyphosphorylmethoxy)benzene;[4-(diethoxyphosphorylmethoxy)phenyl]methanol;[1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methanol;bis([1-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5-(3-methoxyphenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate);4-(3-methoxyphenyl)sulfanyl-2-(phenylmethoxymethyl)-5-propan-2-yl-1H-imidazole;[4-(3-methoxyphenyl)sulfanyl-5-propan-2-yl-1H-imidazol-2-yl]methanol;methyl 4-(diethoxyphosphorylmethoxy)benzoate;methyl 4-hydroxybenzoate is sourced from PubChem (CID 158813620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).