3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

C14H14N2O2 — CID 54974833

IUPAC3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1nccn1Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H14N2O2/c1-11-15-8-9-16(11)10-13-4-2-12(3-5-13)6-7-14(17)18/h2-9H,10H2,1H3,(H,17,18)
InChIKeyONCVCOVNMMNIPA-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.34
Rot. Bonds4

About 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 54974833) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID54974833
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCc1nccn1Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H14N2O2/c1-11-15-8-9-16(11)10-13-4-2-12(3-5-13)6-7-14(17)18/h2-9H,10H2,1H3,(H,17,18)
InChIKeyONCVCOVNMMNIPA-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.34
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

ethane;4-[(2-methylimidazol-1-yl)methyl]benzaldehyde
CID 155737371
(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375487
[4-[(2-methylimidazol-1-yl)methyl]phenyl]methanol
CID 70515805
1-benzyl-2-methylimidazole
CID 158634472
3-[4-[(4-methyl-2,3-dioxopyrazin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 78918629
3-[4-[(6-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76952602
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
(E)-3-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375502
4-[(2-methylimidazol-1-yl)methyl]-N-propan-2-ylbenzamide
CID 43918417
[4-[(2-methylimidazol-1-yl)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 43920542
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
sodium;ethyl acetate;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 174699094

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 54974833) is 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is Cc1nccn1Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is ONCVCOVNMMNIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-15-8-9-16(11)10-13-4-2-12(3-5-13)6-7-14(17)18/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).