4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid

C24H19ClO4S — CID 52945844

IUPAC4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H19ClO4S/c1-29-21-12-4-16(5-13-21)14-22(30-15-17-2-10-20(25)11-3-17)23(26)18-6-8-19(9-7-18)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+
InChIKeyKBSLIPFYYKMOAS-HYARGMPZSA-N
MW438.93 g/mol
LogP6.20
Rot. Bonds8

About 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid

4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid (PubChem CID 52945844) has the molecular formula C24H19ClO4S and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid
PubChem CID52945844
Molecular FormulaC24H19ClO4S
Molecular Weight438.93 g/mol
Exact Mass438.07
IUPAC Name4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C24H19ClO4S/c1-29-21-12-4-16(5-13-21)14-22(30-15-17-2-10-20(25)11-3-17)23(26)18-6-8-19(9-7-18)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+
InChIKeyKBSLIPFYYKMOAS-HYARGMPZSA-N
XLogP6.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid (CID 52945844) is 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid is COc1ccc(/C=C(/SCc2ccc(Cl)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is KBSLIPFYYKMOAS-HYARGMPZSA-N. The full InChI is InChI=1S/C24H19ClO4S/c1-29-21-12-4-16(5-13-21)14-22(30-15-17-2-10-20(25)11-3-17)23(26)18-6-8-19(9-7-18)24(27)28/h2-14H,15H2,1H3,(H,27,28)/b22-14+.
What are the key properties of 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 438.93 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52945844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).