3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid

C17H16O2 — CID 76916002

IUPAC3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
SMILESCc1cc(C)cc(C=C(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H16O2/c1-12-8-13(2)10-14(9-12)11-16(17(18)19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19)
InChIKeyULLYVSSPQQGYSN-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.93
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid

3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid (PubChem CID 76916002) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
PubChem CID76916002
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid
SMILESCc1cc(C)cc(C=C(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C17H16O2/c1-12-8-13(2)10-14(9-12)11-16(17(18)19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19)
InChIKeyULLYVSSPQQGYSN-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.93
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

(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-phenylprop-2-enoic acid
CID 23619429
(E)-3-(3-aminophenyl)-2-phenylprop-2-enoic acid
CID 102461525
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
benzoic acid;1,3-dimethyl-5-(2-phenylethenyl)benzene
CID 174874153
(E)-2-phenyl-3-phenylprop-2-enoic acid;yttrium
CID 59041030
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-3-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20984698
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239542
3-(3-chloro-4-hydroxyphenyl)-2-phenylprop-2-enoic acid
CID 76914513
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
sodium (Z)-3-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)prop-2-enoate
CID 59094739

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid (CID 76916002) is 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid is Cc1cc(C)cc(C=C(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid?
The InChIKey is ULLYVSSPQQGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-12-8-13(2)10-14(9-12)11-16(17(18)19)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,19).
What are the key properties of 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid?
3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-phenylprop-2-enoic acid is sourced from PubChem (CID 76916002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).