3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid

C16H13FO3 — CID 68771969

IUPAC3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCc1cc(C=C(C(=O)O)c2ccc(O)cc2)ccc1F
InChIInChI=1S/C16H13FO3/c1-10-8-11(2-7-15(10)17)9-14(16(19)20)12-3-5-13(18)6-4-12/h2-9,18H,1H3,(H,19,20)
InChIKeyJVJMKKBVTAIRNK-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid

3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 68771969) has the molecular formula C16H13FO3 and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID68771969
Molecular FormulaC16H13FO3
Molecular Weight272.28 g/mol
Exact Mass272.08
IUPAC Name3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCc1cc(C=C(C(=O)O)c2ccc(O)cc2)ccc1F
InChIInChI=1S/C16H13FO3/c1-10-8-11(2-7-15(10)17)9-14(16(19)20)12-3-5-13(18)6-4-12/h2-9,18H,1H3,(H,19,20)
InChIKeyJVJMKKBVTAIRNK-UHFFFAOYSA-N
XLogP3.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

actinium;(E)-2-(4-hydroxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 59099672
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
(Z)-2-(4-hydroxyphenyl)-3-naphthalen-2-ylprop-2-enoic acid
CID 67704998
(4-fluoro-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 82081761
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
(Z)-2-(4-hydroxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83951842
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
4-[(Z)-2-carboxy-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 83955767
(Z)-2-(4-hydroxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoic acid
CID 83952138

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid (CID 68771969) is 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid is Cc1cc(C=C(C(=O)O)c2ccc(O)cc2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is JVJMKKBVTAIRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3/c1-10-8-11(2-7-15(10)17)9-14(16(19)20)12-3-5-13(18)6-4-12/h2-9,18H,1H3,(H,19,20).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid?
3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 272.28 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 68771969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).