3-(4-imidazol-1-ylphenyl)prop-2-enoic acid

C12H10N2O2 — CID 4961802

IUPAC3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C12H10N2O2/c15-12(16)6-3-10-1-4-11(5-2-10)14-8-7-13-9-14/h1-9H,(H,15,16)
InChIKeyVTPHRTMDCPLTTK-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.97
Rot. Bonds3

About 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid

3-(4-imidazol-1-ylphenyl)prop-2-enoic acid (PubChem CID 4961802) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
PubChem CID4961802
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name3-(4-imidazol-1-ylphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C12H10N2O2/c15-12(16)6-3-10-1-4-11(5-2-10)14-8-7-13-9-14/h1-9H,(H,15,16)
InChIKeyVTPHRTMDCPLTTK-UHFFFAOYSA-N
XLogP1.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(E)-1-(4-imidazol-1-ylphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271282
(E)-4-(4-imidazol-1-ylphenyl)but-3-enoic acid
CID 15045263
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(4E)-5-(4-imidazol-1-ylphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71462183
(E)-3-[4-(1,2,4-triazol-4-yl)phenyl]prop-2-enoic acid
CID 115342576
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-ol
CID 22631238
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 91942752
(E)-4-(4-imidazol-1-ylphenyl)-3-methylbut-3-en-2-one
CID 103090983
(E)-3-(4-fluorophenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 95279011
2-[(4-imidazol-1-ylphenyl)methylideneamino]oxyacetic acid
CID 77013453

Frequently Asked Questions

What is the IUPAC name of 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid (CID 4961802) is 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid is O=C(O)C=Cc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid?
The InChIKey is VTPHRTMDCPLTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-12(16)6-3-10-1-4-11(5-2-10)14-8-7-13-9-14/h1-9H,(H,15,16).
What are the key properties of 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid?
3-(4-imidazol-1-ylphenyl)prop-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-imidazol-1-ylphenyl)prop-2-enoic acid is sourced from PubChem (CID 4961802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).