chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate

C82H60Cl11IN8O14 — CID 160692185

IUPACchloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate
SMILESCOC(=O)/C(=C/c1ccc(Cl)c(Cl)c1Oc1ccccc1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccccc3)c(Cl)c(Cl)cc2[nH]1.ClI(c1ccccc1)c1ccccc1.O=Cc1ccc(Cl)c(Cl)c1O.O=Cc1ccc(Cl)c(Cl)c1Oc1ccccc1.OCc1cc2c(Oc3ccccc3)c(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C16H11Cl2N3O3.C16H11Cl2NO3.C15H11Cl2NO2.C13H8Cl2O2.C12H10ClI.C7H4Cl2O2.C3H5N3O2/c1-23-16(22)13(20-21-19)9-10-7-8-12(17)14(18)15(10)24-11-5-3-2-4-6-11;1-21-16(20)13-7-10-12(19-13)8-11(17)14(18)15(10)22-9-5-3-2-4-6-9;16-12-7-13-11(6-9(8-19)18-13)15(14(12)17)20-10-4-2-1-3-5-10;14-11-7-6-9(8-16)13(12(11)15)17-10-4-2-1-3-5-10;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-5-2-1-4(3-10)7(11)6(5)9;1-8-3(7)2-5-6-4/h2-9H,1H3;2-8,19H,1H3;1-7,18-19H,8H2;1-8H;1-10H;1-3,11H;2H2,1H3/b13-9-;;;;;;
InChIKeyRPNVUKPARKMYIB-HBQCNIKXSA-N
MW1898.31 g/mol
LogP27.39
Rot. Bonds19

About chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate

chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate (PubChem CID 160692185) has the molecular formula C82H60Cl11IN8O14 and a molecular weight of 1898.31 g/mol. Its IUPAC name is chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namechloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate
PubChem CID160692185
Molecular FormulaC82H60Cl11IN8O14
Molecular Weight1898.31 g/mol
Exact Mass1891.98
IUPAC Namechloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate
SMILESCOC(=O)/C(=C/c1ccc(Cl)c(Cl)c1Oc1ccccc1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccccc3)c(Cl)c(Cl)cc2[nH]1.ClI(c1ccccc1)c1ccccc1.O=Cc1ccc(Cl)c(Cl)c1O.O=Cc1ccc(Cl)c(Cl)c1Oc1ccccc1.OCc1cc2c(Oc3ccccc3)c(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C16H11Cl2N3O3.C16H11Cl2NO3.C15H11Cl2NO2.C13H8Cl2O2.C12H10ClI.C7H4Cl2O2.C3H5N3O2/c1-23-16(22)13(20-21-19)9-10-7-8-12(17)14(18)15(10)24-11-5-3-2-4-6-11;1-21-16(20)13-7-10-12(19-13)8-11(17)14(18)15(10)22-9-5-3-2-4-6-9;16-12-7-13-11(6-9(8-19)18-13)15(14(12)17)20-10-4-2-1-3-5-10;14-11-7-6-9(8-16)13(12(11)15)17-10-4-2-1-3-5-10;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-5-2-1-4(3-10)7(11)6(5)9;1-8-3(7)2-5-6-4/h2-9H,1H3;2-8,19H,1H3;1-7,18-19H,8H2;1-8H;1-10H;1-3,11H;2H2,1H3/b13-9-;;;;;;
InChIKeyRPNVUKPARKMYIB-HBQCNIKXSA-N
XLogP27.39
TPSA319.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001898.31
LogP ≤ 527.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate?
The IUPAC name of chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate (CID 160692185) is chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate.
What is the SMILES notation for chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate?
The canonical SMILES for chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate is COC(=O)/C(=C/c1ccc(Cl)c(Cl)c1Oc1ccccc1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccccc3)c(Cl)c(Cl)cc2[nH]1.ClI(c1ccccc1)c1ccccc1.O=Cc1ccc(Cl)c(Cl)c1O.O=Cc1ccc(Cl)c(Cl)c1Oc1ccccc1.OCc1cc2c(Oc3ccccc3)c(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate?
The InChIKey is RPNVUKPARKMYIB-HBQCNIKXSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3.C16H11Cl2NO3.C15H11Cl2NO2.C13H8Cl2O2.C12H10ClI.C7H4Cl2O2.C3H5N3O2/c1-23-16(22)13(20-21-19)9-10-7-8-12(17)14(18)15(10)24-11-5-3-2-4-6-11;1-21-16(20)13-7-10-12(19-13)8-11(17)14(18)15(10)22-9-5-3-2-4-6-9;16-12-7-13-11(6-9(8-19)18-13)15(14(12)17)20-10-4-2-1-3-5-10;14-11-7-6-9(8-16)13(12(11)15)17-10-4-2-1-3-5-10;13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;8-5-2-1-4(3-10)7(11)6(5)9;1-8-3(7)2-5-6-4/h2-9H,1H3;2-8,19H,1H3;1-7,18-19H,8H2;1-8H;1-10H;1-3,11H;2H2,1H3/b13-9-;;;;;;.
What are the key properties of chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate?
chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate has a molecular weight of 1898.31 g/mol, XLogP of 27.39, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for chloro(diphenyl)-λ3-iodane;3,4-dichloro-2-hydroxybenzaldehyde;3,4-dichloro-2-phenoxybenzaldehyde;(5,6-dichloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate;methyl 5,6-dichloro-4-phenoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 160692185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).