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

C28H28ClNO4S — CID 139902391

IUPAC4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1ccccc1SCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C28H28ClNO4S/c1-3-30(4-2)27(32)24-7-5-6-8-26(24)35-18-22(28(33)34)17-25(31)21-11-9-19(10-12-21)20-13-15-23(29)16-14-20/h5-16,22H,3-4,17-18H2,1-2H3,(H,33,34)
InChIKeyLKDVJSJOHYGWDX-UHFFFAOYSA-N
MW510.06 g/mol
LogP6.55
Rot. Bonds11

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

4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid (PubChem CID 139902391) has the molecular formula C28H28ClNO4S and a molecular weight of 510.06 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
PubChem CID139902391
Molecular FormulaC28H28ClNO4S
Molecular Weight510.06 g/mol
Exact Mass509.14
IUPAC Name4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid
SMILESCCN(CC)C(=O)c1ccccc1SCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C28H28ClNO4S/c1-3-30(4-2)27(32)24-7-5-6-8-26(24)35-18-22(28(33)34)17-25(31)21-11-9-19(10-12-21)20-13-15-23(29)16-14-20/h5-16,22H,3-4,17-18H2,1-2H3,(H,33,34)
InChIKeyLKDVJSJOHYGWDX-UHFFFAOYSA-N
XLogP6.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid (CID 139902391) is 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid is CCN(CC)C(=O)c1ccccc1SCC(CC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid?
The InChIKey is LKDVJSJOHYGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO4S/c1-3-30(4-2)27(32)24-7-5-6-8-26(24)35-18-22(28(33)34)17-25(31)21-11-9-19(10-12-21)20-13-15-23(29)16-14-20/h5-16,22H,3-4,17-18H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid?
4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid has a molecular weight of 510.06 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenyl]-2-[[2-(diethylcarbamoyl)phenyl]sulfanylmethyl]-4-oxobutanoic acid is sourced from PubChem (CID 139902391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).