[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane

C110H138O21P4-2 — CID 163567549

IUPAC[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane
SMILESC.C=C(OCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(Cc3ccccc3)c2)c(C)c1)OCOC(=O)C(C)(C)C)C(C)(C)C.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1.Cc1cccc([C@@H]2CCOP(=O)(COc3cc(C)c(Cc4ccc(O)c(C(C)C)c4)c(C)c3)O2)c1
InChIInChI=1S/C36H47O8P.C29H35O5P.C24H27O4P.C20H27O4P.CH4/c1-25-17-31(18-26(2)32(25)21-29-15-16-33(37)30(20-29)19-28-13-11-10-12-14-28)42-24-45(39,43-22-40-27(3)35(4,5)6)44-23-41-34(38)36(7,8)9;1-19(2)26-16-23(9-10-28(26)30)17-27-21(4)14-25(15-22(27)5)32-18-35(31)33-12-11-29(34-35)24-8-6-7-20(3)13-24;1-17-11-22(28-16-29(3,26)27)12-18(2)23(17)15-20-9-10-24(25)21(14-20)13-19-7-5-4-6-8-19;1-13(2)18-10-16(6-7-20(18)21)11-19-14(3)8-17(9-15(19)4)24-12-25(5,22)23;/h10-18,20,37H,3,19,21-24H2,1-2,4-9H3;6-10,13-16,19,29-30H,11-12,17-18H2,1-5H3;4-12,14,25H,13,15-16H2,1-3H3,(H,26,27);6-10,13,21H,11-12H2,1-5H3,(H,22,23);1H4/p-2/t;29-,35?;;;/m.0.../s1
InChIKeyFWMKTDDPCBWRCD-OFINPAGOSA-L
MW1920.19 g/mol
LogP26.33
Rot. Bonds34

About [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane

[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane (PubChem CID 163567549) has the molecular formula C110H138O21P4-2 and a molecular weight of 1920.19 g/mol. Its IUPAC name is [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane.

Molecular Properties

Compound Name[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane
PubChem CID163567549
Molecular FormulaC110H138O21P4-2
Molecular Weight1920.19 g/mol
Exact Mass1918.87
IUPAC Name[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane
SMILESC.C=C(OCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(Cc3ccccc3)c2)c(C)c1)OCOC(=O)C(C)(C)C)C(C)(C)C.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1.Cc1cccc([C@@H]2CCOP(=O)(COc3cc(C)c(Cc4ccc(O)c(C(C)C)c4)c(C)c3)O2)c1
InChIInChI=1S/C36H47O8P.C29H35O5P.C24H27O4P.C20H27O4P.CH4/c1-25-17-31(18-26(2)32(25)21-29-15-16-33(37)30(20-29)19-28-13-11-10-12-14-28)42-24-45(39,43-22-40-27(3)35(4,5)6)44-23-41-34(38)36(7,8)9;1-19(2)26-16-23(9-10-28(26)30)17-27-21(4)14-25(15-22(27)5)32-18-35(31)33-12-11-29(34-35)24-8-6-7-20(3)13-24;1-17-11-22(28-16-29(3,26)27)12-18(2)23(17)15-20-9-10-24(25)21(14-20)13-19-7-5-4-6-8-19;1-13(2)18-10-16(6-7-20(18)21)11-19-14(3)8-17(9-15(19)4)24-12-25(5,22)23;/h10-18,20,37H,3,19,21-24H2,1-2,4-9H3;6-10,13-16,19,29-30H,11-12,17-18H2,1-5H3;4-12,14,25H,13,15-16H2,1-3H3,(H,26,27);6-10,13,21H,11-12H2,1-5H3,(H,22,23);1H4/p-2/t;29-,35?;;;/m.0.../s1
InChIKeyFWMKTDDPCBWRCD-OFINPAGOSA-L
XLogP26.33
TPSA304.69 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.19
LogP ≤ 526.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane?
The IUPAC name of [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane (CID 163567549) is [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane.
What is the SMILES notation for [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane?
The canonical SMILES for [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane is C.C=C(OCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(Cc3ccccc3)c2)c(C)c1)OCOC(=O)C(C)(C)C)C(C)(C)C.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(C(C)C)c1.Cc1cc(OCP(C)(=O)[O-])cc(C)c1Cc1ccc(O)c(Cc2ccccc2)c1.Cc1cccc([C@@H]2CCOP(=O)(COc3cc(C)c(Cc4ccc(O)c(C(C)C)c4)c(C)c3)O2)c1.
What is the InChIKey of [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane?
The InChIKey is FWMKTDDPCBWRCD-OFINPAGOSA-L. The full InChI is InChI=1S/C36H47O8P.C29H35O5P.C24H27O4P.C20H27O4P.CH4/c1-25-17-31(18-26(2)32(25)21-29-15-16-33(37)30(20-29)19-28-13-11-10-12-14-28)42-24-45(39,43-22-40-27(3)35(4,5)6)44-23-41-34(38)36(7,8)9;1-19(2)26-16-23(9-10-28(26)30)17-27-21(4)14-25(15-22(27)5)32-18-35(31)33-12-11-29(34-35)24-8-6-7-20(3)13-24;1-17-11-22(28-16-29(3,26)27)12-18(2)23(17)15-20-9-10-24(25)21(14-20)13-19-7-5-4-6-8-19;1-13(2)18-10-16(6-7-20(18)21)11-19-14(3)8-17(9-15(19)4)24-12-25(5,22)23;/h10-18,20,37H,3,19,21-24H2,1-2,4-9H3;6-10,13-16,19,29-30H,11-12,17-18H2,1-5H3;4-12,14,25H,13,15-16H2,1-3H3,(H,26,27);6-10,13,21H,11-12H2,1-5H3,(H,22,23);1H4/p-2/t;29-,35?;;;/m.0.../s1.
What are the key properties of [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane?
[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane has a molecular weight of 1920.19 g/mol, XLogP of 26.33, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-(3,3-dimethylbut-1-en-2-yloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate;[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;4-[[2,6-dimethyl-4-[[(4S)-4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]phenyl]methyl]-2-propan-2-ylphenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate;methane is sourced from PubChem (CID 163567549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).