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

C24H18BrFO4S — CID 52940992

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C24H18BrFO4S/c1-30-21-12-16(4-11-20(21)26)13-22(31-14-15-2-9-19(25)10-3-15)23(27)17-5-7-18(8-6-17)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+
InChIKeyZHTVLZPADKXPAJ-LPYMAVHISA-N
MW501.37 g/mol
LogP6.45
Rot. Bonds8

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

4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid (PubChem CID 52940992) has the molecular formula C24H18BrFO4S and a molecular weight of 501.37 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid
PubChem CID52940992
Molecular FormulaC24H18BrFO4S
Molecular Weight501.37 g/mol
Exact Mass500.01
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid
SMILESCOc1cc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)ccc1F
InChIInChI=1S/C24H18BrFO4S/c1-30-21-12-16(4-11-20(21)26)13-22(31-14-15-2-9-19(25)10-3-15)23(27)17-5-7-18(8-6-17)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+
InChIKeyZHTVLZPADKXPAJ-LPYMAVHISA-N
XLogP6.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.37
LogP ≤ 56.45
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-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid (CID 52940992) is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid is COc1cc(/C=C(/SCc2ccc(Br)cc2)C(=O)c2ccc(C(=O)O)cc2)ccc1F.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is ZHTVLZPADKXPAJ-LPYMAVHISA-N. The full InChI is InChI=1S/C24H18BrFO4S/c1-30-21-12-16(4-11-20(21)26)13-22(31-14-15-2-9-19(25)10-3-15)23(27)17-5-7-18(8-6-17)24(28)29/h2-13H,14H2,1H3,(H,28,29)/b22-13+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 501.37 g/mol, XLogP of 6.45, 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-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52940992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).