[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid

C33H28F3O8P — CID 10146092

IUPAC[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid
SMILESCOC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C33H28F3O8P/c1-43-30(38)24-7-3-21(4-8-24)19-32(29(37)23-11-17-28(34)18-12-23,26-15-9-25(10-16-26)31(39)44-2)20-22-5-13-27(14-6-22)33(35,36)45(40,41)42/h3-18H,19-20H2,1-2H3,(H2,40,41,42)
InChIKeyUOYAMXLNUQZKLV-UHFFFAOYSA-N
MW640.55 g/mol
LogP6.23
Rot. Bonds11

About [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid (PubChem CID 10146092) has the molecular formula C33H28F3O8P and a molecular weight of 640.55 g/mol. Its IUPAC name is [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid.

Molecular Properties

Compound Name[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid
PubChem CID10146092
Molecular FormulaC33H28F3O8P
Molecular Weight640.55 g/mol
Exact Mass640.15
IUPAC Name[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid
SMILESCOC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C33H28F3O8P/c1-43-30(38)24-7-3-21(4-8-24)19-32(29(37)23-11-17-28(34)18-12-23,26-15-9-25(10-16-26)31(39)44-2)20-22-5-13-27(14-6-22)33(35,36)45(40,41)42/h3-18H,19-20H2,1-2H3,(H2,40,41,42)
InChIKeyUOYAMXLNUQZKLV-UHFFFAOYSA-N
XLogP6.23
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.55
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[4-[2-benzyl-2-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid
CID 18510247
[[4-[2-(4-cyanophenyl)-2-(4-fluorobenzoyl)-5-phenylpent-4-enyl]phenyl]-difluoromethyl]phosphonic acid
CID 90951576
methyl 3-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-1-(4-fluorophenyl)-1-oxo-5-phenylpent-4-en-2-yl]benzoate
CID 91616531
CID 170307924
CID 170307924
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
propan-2-yl 4-[2-[[4-[bis(tert-butylperoxy)phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopentan-2-yl]benzoate
CID 90921789
propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate
CID 91282329
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
[4-[2-(4-methoxycarbonylphenyl)propan-2-yl]phenyl]methylphosphonic acid
CID 66841765
methyl 4-(1,1-difluoropropyl)benzoate
CID 116991958
1-(4-ethylphenyl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 64759583
methyl 4-[[[2-[2-[(4-fluorobenzoyl)amino]acetyl]oxyacetyl]amino]methyl]benzoate
CID 7878196

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid?
The IUPAC name of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid (CID 10146092) is [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid.
What is the SMILES notation for [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid?
The canonical SMILES for [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid is COC(=O)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(C(=O)c2ccc(F)cc2)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid?
The InChIKey is UOYAMXLNUQZKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3O8P/c1-43-30(38)24-7-3-21(4-8-24)19-32(29(37)23-11-17-28(34)18-12-23,26-15-9-25(10-16-26)31(39)44-2)20-22-5-13-27(14-6-22)33(35,36)45(40,41)42/h3-18H,19-20H2,1-2H3,(H2,40,41,42).
What are the key properties of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid?
[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid has a molecular weight of 640.55 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methyl]-3-oxopropyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 10146092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).