methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate

C42H34Cl2O6P2 — CID 11205004

IUPACmethyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)ccc(P(c2ccccc2)c2ccccc2)c1-c1c(P(c2ccccc2)c2ccccc2)ccc(Cl)c1OCC(=O)OC
InChIInChI=1S/C42H34Cl2O6P2/c1-47-37(45)27-49-41-33(43)23-25-35(51(29-15-7-3-8-16-29)30-17-9-4-10-18-30)39(41)40-36(26-24-34(44)42(40)50-28-38(46)48-2)52(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26H,27-28H2,1-2H3
InChIKeyRAADSIANLJPCBV-UHFFFAOYSA-N
MW767.58 g/mol
LogP7.28
Rot. Bonds13

About methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate

methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate (PubChem CID 11205004) has the molecular formula C42H34Cl2O6P2 and a molecular weight of 767.58 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate
PubChem CID11205004
Molecular FormulaC42H34Cl2O6P2
Molecular Weight767.58 g/mol
Exact Mass766.12
IUPAC Namemethyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)ccc(P(c2ccccc2)c2ccccc2)c1-c1c(P(c2ccccc2)c2ccccc2)ccc(Cl)c1OCC(=O)OC
InChIInChI=1S/C42H34Cl2O6P2/c1-47-37(45)27-49-41-33(43)23-25-35(51(29-15-7-3-8-16-29)30-17-9-4-10-18-30)39(41)40-36(26-24-34(44)42(40)50-28-38(46)48-2)52(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26H,27-28H2,1-2H3
InChIKeyRAADSIANLJPCBV-UHFFFAOYSA-N
XLogP7.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.58
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate
CID 57471770
CID 58544147
CID 58544147
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
guanidine;methyl acetate;triphenylphosphane
CID 174540505
methyl 2-[2-[(anthracen-9-ylamino)-diphenylphosphanylmethyl]phenoxy]acetate
CID 102244168
methyl 3-[5-(2-diphenylphosphanylnaphthalen-1-yl)-6-methoxynaphthalen-2-yl]propanoate
CID 101349305
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
methyl (2S)-2-[3-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-2-[6-bis(4-methoxy-3,5-dimethylphenyl)phosphanyl-3-chloro-2-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-chlorophenoxy]propanoate
CID 87354446
[3-chloro-2-(2-chloro-6-diphenylphosphanylphenyl)phenyl]-diphenylphosphane
CID 22415599
methyl 2-[2-(5-chloroquinolin-8-yl)ethoxy]acetate
CID 174478741
methyl 2-anilinooxyacetate
CID 154072974
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate?
The IUPAC name of methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate (CID 11205004) is methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate.
What is the SMILES notation for methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate?
The canonical SMILES for methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate is COC(=O)COc1c(Cl)ccc(P(c2ccccc2)c2ccccc2)c1-c1c(P(c2ccccc2)c2ccccc2)ccc(Cl)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate?
The InChIKey is RAADSIANLJPCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34Cl2O6P2/c1-47-37(45)27-49-41-33(43)23-25-35(51(29-15-7-3-8-16-29)30-17-9-4-10-18-30)39(41)40-36(26-24-34(44)42(40)50-28-38(46)48-2)52(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-26H,27-28H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate?
methyl 2-[6-chloro-2-[3-chloro-6-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate has a molecular weight of 767.58 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 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-diphenylphosphanyl-2-(2-methoxy-2-oxoethoxy)phenyl]-3-diphenylphosphanylphenoxy]acetate is sourced from PubChem (CID 11205004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).