2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid

C19H17FO4S — CID 18131676

IUPAC2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(SCC(=O)O)c(F)c2)cc1C
InChIInChI=1S/C19H17FO4S/c1-12-9-13(4-7-17(12)24-2)3-6-16(21)14-5-8-18(15(20)10-14)25-11-19(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b6-3+
InChIKeyJSYPQPCCVUXPPV-ZZXKWVIFSA-N
MW360.41 g/mol
LogP4.22
Rot. Bonds7

About 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid

2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid (PubChem CID 18131676) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
PubChem CID18131676
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid
SMILESCOc1ccc(/C=C/C(=O)c2ccc(SCC(=O)O)c(F)c2)cc1C
InChIInChI=1S/C19H17FO4S/c1-12-9-13(4-7-17(12)24-2)3-6-16(21)14-5-8-18(15(20)10-14)25-11-19(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b6-3+
InChIKeyJSYPQPCCVUXPPV-ZZXKWVIFSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-fluorophenyl]sulfanylacetic acid
CID 18291707
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
2-[2-fluoro-4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl]sulfanylacetic acid
CID 18170906
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfonyl-methylamino]acetic acid
CID 24650417
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid (CID 18131676) is 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid is COc1ccc(/C=C/C(=O)c2ccc(SCC(=O)O)c(F)c2)cc1C.
What is the InChIKey of 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
The InChIKey is JSYPQPCCVUXPPV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-12-9-13(4-7-17(12)24-2)3-6-16(21)14-5-8-18(15(20)10-14)25-11-19(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b6-3+.
What are the key properties of 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid?
2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid has a molecular weight of 360.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(E)-3-(4-methoxy-3-methylphenyl)prop-2-enoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 18131676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).