(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid

C17H15FO2 — CID 83952414

IUPAC(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc(F)c2)C(=O)O)cc1C
InChIInChI=1S/C17H15FO2/c1-11-6-7-14(8-12(11)2)16(17(19)20)10-13-4-3-5-15(18)9-13/h3-10H,1-2H3,(H,19,20)/b16-10-
InChIKeyWHFWZVBHDOUTQF-YBEGLDIGSA-N
MW270.30 g/mol
LogP4.07
Rot. Bonds3

About (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid

(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid (PubChem CID 83952414) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
PubChem CID83952414
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc(F)c2)C(=O)O)cc1C
InChIInChI=1S/C17H15FO2/c1-11-6-7-14(8-12(11)2)16(17(19)20)10-13-4-3-5-15(18)9-13/h3-10H,1-2H3,(H,19,20)/b16-10-
InChIKeyWHFWZVBHDOUTQF-YBEGLDIGSA-N
XLogP4.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952468
(Z)-2-(2,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952415
(Z)-2-(3,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enoic acid
CID 83954778
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-phenoxyphenyl)prop-2-enoic acid
CID 112720050
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
2-(3-fluorophenyl)but-2-enoic acid
CID 67719232

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid (CID 83952414) is (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2cccc(F)c2)C(=O)O)cc1C.
What is the InChIKey of (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
The InChIKey is WHFWZVBHDOUTQF-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H15FO2/c1-11-6-7-14(8-12(11)2)16(17(19)20)10-13-4-3-5-15(18)9-13/h3-10H,1-2H3,(H,19,20)/b16-10-.
What are the key properties of (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid?
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid has a molecular weight of 270.30 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83952414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).