methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate

C40H28Cl2F4O6P2 — CID 57480281

IUPACmethyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)ccc(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c1-c1c(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)ccc(Cl)c1O
InChIInChI=1S/C40H28Cl2F4O6P2/c1-23(40(48)51-2)52-39-33(42)20-22-35(54(50,30-15-7-26(45)8-16-30)31-17-9-27(46)10-18-31)37(39)36-34(21-19-32(41)38(36)47)53(49,28-11-3-24(43)4-12-28)29-13-5-25(44)6-14-29/h3-23,47H,1-2H3
InChIKeyTYGINGJWWGJCGT-UHFFFAOYSA-N
MW813.50 g/mol
LogP8.14
Rot. Bonds10

About methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate

methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate (PubChem CID 57480281) has the molecular formula C40H28Cl2F4O6P2 and a molecular weight of 813.50 g/mol. Its IUPAC name is methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate
PubChem CID57480281
Molecular FormulaC40H28Cl2F4O6P2
Molecular Weight813.50 g/mol
Exact Mass812.07
IUPAC Namemethyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate
SMILESCOC(=O)C(C)Oc1c(Cl)ccc(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c1-c1c(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)ccc(Cl)c1O
InChIInChI=1S/C40H28Cl2F4O6P2/c1-23(40(48)51-2)52-39-33(42)20-22-35(54(50,30-15-7-26(45)8-16-30)31-17-9-27(46)10-18-31)37(39)36-34(21-19-32(41)38(36)47)53(49,28-11-3-24(43)4-12-28)29-13-5-25(44)6-14-29/h3-23,47H,1-2H3
InChIKeyTYGINGJWWGJCGT-UHFFFAOYSA-N
XLogP8.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.50
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-chloro-2-(3-chloro-6-dicyclohexylphosphoryl-2-hydroxyphenyl)-3-dicyclohexylphosphorylphenoxy]propanoate
CID 57480297
methyl 2-[6-chloro-2-(3-chloro-6-diphenylphosphoryl-2-hydroxyphenyl)-3-diphenylphosphorylphenoxy]acetate
CID 57471770
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
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
methyl 2-(2-amino-6-fluorophenoxy)propanoate
CID 104831172
methyl (2R)-2-(2,5-dichlorophenoxy)propanoate
CID 103337705
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
methyl (2S)-2-(5-fluoro-2-methylphenoxy)propanoate
CID 103338283
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate?
The IUPAC name of methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate (CID 57480281) is methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate.
What is the SMILES notation for methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate?
The canonical SMILES for methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate is COC(=O)C(C)Oc1c(Cl)ccc(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)c1-c1c(P(=O)(c2ccc(F)cc2)c2ccc(F)cc2)ccc(Cl)c1O.
What is the InChIKey of methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate?
The InChIKey is TYGINGJWWGJCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28Cl2F4O6P2/c1-23(40(48)51-2)52-39-33(42)20-22-35(54(50,30-15-7-26(45)8-16-30)31-17-9-27(46)10-18-31)37(39)36-34(21-19-32(41)38(36)47)53(49,28-11-3-24(43)4-12-28)29-13-5-25(44)6-14-29/h3-23,47H,1-2H3.
What are the key properties of methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate?
methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate has a molecular weight of 813.50 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bis(4-fluorophenyl)phosphoryl-2-[6-bis(4-fluorophenyl)phosphoryl-3-chloro-2-hydroxyphenyl]-6-chlorophenoxy]propanoate is sourced from PubChem (CID 57480281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).