methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate

C40H56Cl2O6P2 — CID 57480297

IUPACmethyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)ccc(P(=O)(C2CCCCC2)C2CCCCC2)c1-c1c(P(=O)(C2CCCCC2)C2CCCCC2)ccc(Cl)c1O
InChIInChI=1S/C40H56Cl2O6P2/c1-27(40(44)47-2)48-39-33(42)24-26-35(50(46,30-19-11-5-12-20-30)31-21-13-6-14-22-31)37(39)36-34(25-23-32(41)38(36)43)49(45,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h23-31,43H,3-22H2,1-2H3
InChIKeyKVULYBHBBCQXBD-UHFFFAOYSA-N
MW765.74 g/mol
LogP11.61
Rot. Bonds10

About methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate

methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate (PubChem CID 57480297) has the molecular formula C40H56Cl2O6P2 and a molecular weight of 765.74 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate
PubChem CID57480297
Molecular FormulaC40H56Cl2O6P2
Molecular Weight765.74 g/mol
Exact Mass764.29
IUPAC Namemethyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)ccc(P(=O)(C2CCCCC2)C2CCCCC2)c1-c1c(P(=O)(C2CCCCC2)C2CCCCC2)ccc(Cl)c1O
InChIInChI=1S/C40H56Cl2O6P2/c1-27(40(44)47-2)48-39-33(42)24-26-35(50(46,30-19-11-5-12-20-30)31-21-13-6-14-22-31)37(39)36-34(25-23-32(41)38(36)43)49(45,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h23-31,43H,3-22H2,1-2H3
InChIKeyKVULYBHBBCQXBD-UHFFFAOYSA-N
XLogP11.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.74
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate?
The IUPAC name of methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate (CID 57480297) is methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate.
What is the SMILES notation for methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate?
The canonical SMILES for methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate is COC(=O)C(C)Oc1c(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-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate?
The InChIKey is KVULYBHBBCQXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56Cl2O6P2/c1-27(40(44)47-2)48-39-33(42)24-26-35(50(46,30-19-11-5-12-20-30)31-21-13-6-14-22-31)37(39)36-34(25-23-32(41)38(36)43)49(45,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h23-31,43H,3-22H2,1-2H3.
What are the key properties of methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate?
methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate has a molecular weight of 765.74 g/mol, XLogP of 11.61, 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-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate is sourced from PubChem (CID 57480297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).