(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

C21H28N2O2 — CID 14819555

IUPAC(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCc1cncn1Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-20-15-22-17-23(20)16-19-11-9-18(10-12-19)13-14-21(24)25/h9-15,17H,2-8,16H2,1H3,(H,24,25)/b14-13+
InChIKeyBMSXGDBWLMPZIW-BUHFOSPRSA-N
MW340.47 g/mol
LogP4.93
Rot. Bonds11

About (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 14819555) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID14819555
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
SMILESCCCCCCCCc1cncn1Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-20-15-22-17-23(20)16-19-11-9-18(10-12-19)13-14-21(24)25/h9-15,17H,2-8,16H2,1H3,(H,24,25)/b14-13+
InChIKeyBMSXGDBWLMPZIW-BUHFOSPRSA-N
XLogP4.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]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-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid (CID 14819555) is (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is CCCCCCCCc1cncn1Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is BMSXGDBWLMPZIW-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-20-15-22-17-23(20)16-19-11-9-18(10-12-19)13-14-21(24)25/h9-15,17H,2-8,16H2,1H3,(H,24,25)/b14-13+.
What are the key properties of (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 340.47 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 14819555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).