methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate

C39H30Cl2O6P2 — CID 57471770

IUPACmethyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)ccc(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)ccc(Cl)c1O
InChIInChI=1S/C39H30Cl2O6P2/c1-46-35(42)26-47-39-32(41)23-25-34(49(45,29-18-10-4-11-19-29)30-20-12-5-13-21-30)37(39)36-33(24-22-31(40)38(36)43)48(44,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h2-25,43H,26H2,1H3
InChIKeyOBOSPIAQEKPEFD-UHFFFAOYSA-N
MW727.52 g/mol
LogP7.20
Rot. Bonds10

About methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate

methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate (PubChem CID 57471770) has the molecular formula C39H30Cl2O6P2 and a molecular weight of 727.52 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate
PubChem CID57471770
Molecular FormulaC39H30Cl2O6P2
Molecular Weight727.52 g/mol
Exact Mass726.09
IUPAC Namemethyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)ccc(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)ccc(Cl)c1O
InChIInChI=1S/C39H30Cl2O6P2/c1-46-35(42)26-47-39-32(41)23-25-34(49(45,29-18-10-4-11-19-29)30-20-12-5-13-21-30)37(39)36-33(24-22-31(40)38(36)43)48(44,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h2-25,43H,26H2,1H3
InChIKeyOBOSPIAQEKPEFD-UHFFFAOYSA-N
XLogP7.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.52
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate with MolForge

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Related Compounds

1-chloro-3-(3-chloro-6-diphenylphosphoryl-2-prop-2-enoxyphenyl)-4-diphenylphosphoryl-2-prop-2-enoxybenzene
CID 11513275
methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate
CID 11205004
methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate
CID 57480281
bis(2-(3,4-dichlorophenoxy)acetic acid);bis(diphenylphosphorylbenzene)
CID 139053943
CID 58544147
CID 58544147
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate
CID 57480297
propan-2-yl 2-(2,6-dichlorophenoxy)acetate
CID 60643376
methyl 2-[4-(2-bromoethyl)-2,6-dichlorophenoxy]acetate
CID 18620125
diphenylphosphorylbenzene;methyl N-(methoxycarbonylamino)carbamate
CID 139081479
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate?
The IUPAC name of methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate (CID 57471770) is methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate is COC(=O)COc1c(Cl)ccc(P(=O)(c2ccccc2)c2ccccc2)c1-c1c(P(=O)(c2ccccc2)c2ccccc2)ccc(Cl)c1O.
What is the InChIKey of methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate?
The InChIKey is OBOSPIAQEKPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30Cl2O6P2/c1-46-35(42)26-47-39-32(41)23-25-34(49(45,29-18-10-4-11-19-29)30-20-12-5-13-21-30)37(39)36-33(24-22-31(40)38(36)43)48(44,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h2-25,43H,26H2,1H3.
What are the key properties of methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate?
methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate has a molecular weight of 727.52 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate is sourced from PubChem (CID 57471770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).