(E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

C17H18Cl2N2O3 — CID 22058558

IUPAC(E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCCCOc1ccc(Cn2c(C)nc(Cl)c2/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O3/c1-3-8-24-13-5-4-12(14(18)9-13)10-21-11(2)20-17(19)15(21)6-7-16(22)23/h4-7,9H,3,8,10H2,1-2H3,(H,22,23)/b7-6+
InChIKeyFGFVMRZCCUZCKY-VOTSOKGWSA-N
MW369.25 g/mol
LogP4.43
Rot. Bonds7

About (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid

(E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (PubChem CID 22058558) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
PubChem CID22058558
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name(E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid
SMILESCCCOc1ccc(Cn2c(C)nc(Cl)c2/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O3/c1-3-8-24-13-5-4-12(14(18)9-13)10-21-11(2)20-17(19)15(21)6-7-16(22)23/h4-7,9H,3,8,10H2,1-2H3,(H,22,23)/b7-6+
InChIKeyFGFVMRZCCUZCKY-VOTSOKGWSA-N
XLogP4.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid (CID 22058558) is (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is CCCOc1ccc(Cn2c(C)nc(Cl)c2/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
The InChIKey is FGFVMRZCCUZCKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3/c1-3-8-24-13-5-4-12(14(18)9-13)10-21-11(2)20-17(19)15(21)6-7-16(22)23/h4-7,9H,3,8,10H2,1-2H3,(H,22,23)/b7-6+.
What are the key properties of (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid?
(E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid has a molecular weight of 369.25 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-[(2-chloro-4-propoxyphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 22058558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).