(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid

C14H13ClN2O2 — CID 81154605

IUPAC(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCc1nccn1-c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-2-13-16-7-8-17(13)12-5-3-10(9-11(12)15)4-6-14(18)19/h3-9H,2H2,1H3,(H,18,19)/b6-4+
InChIKeyONHXHSNMWGRBRK-GQCTYLIASA-N
MW276.72 g/mol
LogP3.19
Rot. Bonds4

About (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 81154605) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID81154605
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCc1nccn1-c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-2-13-16-7-8-17(13)12-5-3-10(9-11(12)15)4-6-14(18)19/h3-9H,2H2,1H3,(H,18,19)/b6-4+
InChIKeyONHXHSNMWGRBRK-GQCTYLIASA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.19
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-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 114858791
1-[4-(bromomethyl)-2-chlorophenyl]-2-ethylimidazole
CID 107085938
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(E)-3-[3-chloro-4-(3-ethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 113418200
3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
CID 61405550
(E)-3-[3-chloro-4-(4-ethoxypiperidin-1-yl)phenyl]prop-2-enoic acid
CID 81151833
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
3-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 54974833
3-[4-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 77098998
(E)-3-[3-chloro-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]prop-2-enoic acid
CID 114411472
2-(2-ethylimidazol-1-yl)-5-fluorobenzamide
CID 63810233
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid (CID 81154605) is (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid is CCc1nccn1-c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is ONHXHSNMWGRBRK-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-2-13-16-7-8-17(13)12-5-3-10(9-11(12)15)4-6-14(18)19/h3-9H,2H2,1H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81154605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).