1-[2,6-Dimethyl-4-[2-(2-thienyl)ethenyl]phenyl] butanedioate

HCID 147906

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Basic information

CAS: 125722-33-0
Standard SMILES: Cc1cc(C=Cc2cccs2)cc(C)c1OC(=O)CCC(=O)O
InChIKey: OIDYLVFJAIPWBI-UHFFFAOYSA-N
Molecular formula: C18H18O4S
Average molar mass: 330.4 g/mol
Monoisotopic mass: 330.09258022

Names & identifiers

Preferred name: 1-[2,6-Dimethyl-4-[2-(2-thienyl)ethenyl]phenyl] butanedioate
IUPAC: 4-[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenoxy]-4-oxobutanoic acid

Names & synonyms

1-[2,6-Dimethyl-4-[2-(2-thienyl)ethenyl]phenyl] butanedioateSCHEMBL9576183DTXSID801186794125722-33-04-[2,6-dimethyl-4-(2-thiophen-2-ylethenyl)phenoxy]-4-oxobutanoic acid4-{2,6-dimethyl-4-[2-(thiophen-2-yl)ethenyl]phenoxy}-4-oxobutanoic acid

Database identifiers

CAS: 125722-33-0
PubChem CID: 147906
DTXSID: DTXSID801186794

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 91.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 23
Formal charge: 0
Complexity: 436

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