(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid

C15H15ClN2O2 — CID 114858791

IUPAC(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCCc1nccn1-c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H15ClN2O2/c1-2-3-14-17-8-9-18(14)13-6-5-12(16)10-11(13)4-7-15(19)20/h4-10H,2-3H2,1H3,(H,19,20)/b7-4+
InChIKeyKKYUXGKPXYMSFY-QPJJXVBHSA-N
MW290.75 g/mol
LogP3.58
Rot. Bonds5

About (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 114858791) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID114858791
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Name(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid
SMILESCCCc1nccn1-c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C15H15ClN2O2/c1-2-3-14-17-8-9-18(14)13-6-5-12(16)10-11(13)4-7-15(19)20/h4-10H,2-3H2,1H3,(H,19,20)/b7-4+
InChIKeyKKYUXGKPXYMSFY-QPJJXVBHSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.58
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-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 81154605
[4-chloro-2-(2-propylimidazol-1-yl)phenyl]methanol
CID 114845946
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858439
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
(E)-3-[5-chloro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-enoic acid
CID 114858083
N-[[4-chloro-2-(2-propylimidazol-1-yl)phenyl]methyl]cyclopropanamine
CID 114854661
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[5-chloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43142029
1-[2-[(E)-2-carboxyethenyl]-4-chlorophenyl]triazole-4-carboxylic acid
CID 141175778

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid (CID 114858791) is (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid is CCCc1nccn1-c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is KKYUXGKPXYMSFY-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-2-3-14-17-8-9-18(14)13-6-5-12(16)10-11(13)4-7-15(19)20/h4-10H,2-3H2,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 290.75 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(2-propylimidazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).