4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid

C25H20ClFO5S — CID 139887995

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid
SMILESCOC(=O)c1cc(F)ccc1SCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C25H20ClFO5S/c1-32-25(31)21-13-20(27)10-11-23(21)33-14-18(24(29)30)12-22(28)17-4-2-15(3-5-17)16-6-8-19(26)9-7-16/h2-11,13,18H,12,14H2,1H3,(H,29,30)
InChIKeyXKPJVUSCPYDVRD-UHFFFAOYSA-N
MW486.95 g/mol
LogP6.00
Rot. Bonds9

About 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid

4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid (PubChem CID 139887995) has the molecular formula C25H20ClFO5S and a molecular weight of 486.95 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid
PubChem CID139887995
Molecular FormulaC25H20ClFO5S
Molecular Weight486.95 g/mol
Exact Mass486.07
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid
SMILESCOC(=O)c1cc(F)ccc1SCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C25H20ClFO5S/c1-32-25(31)21-13-20(27)10-11-23(21)33-14-18(24(29)30)12-22(28)17-4-2-15(3-5-17)16-6-8-19(26)9-7-16/h2-11,13,18H,12,14H2,1H3,(H,29,30)
InChIKeyXKPJVUSCPYDVRD-UHFFFAOYSA-N
XLogP6.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid (CID 139887995) is 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid is COC(=O)c1cc(F)ccc1SCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid?
The InChIKey is XKPJVUSCPYDVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFO5S/c1-32-25(31)21-13-20(27)10-11-23(21)33-14-18(24(29)30)12-22(28)17-4-2-15(3-5-17)16-6-8-19(26)9-7-16/h2-11,13,18H,12,14H2,1H3,(H,29,30).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid has a molecular weight of 486.95 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[(4-fluoro-2-methoxycarbonylphenyl)sulfanylmethyl]-4-oxobutanoic acid is sourced from PubChem (CID 139887995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).