ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate

C19H23ClN2O2 — CID 67849152

IUPACethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1ncc(/C=C/C(=O)OCC)n1Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN2O2/c1-3-5-10-18-21-13-16(11-12-19(23)24-4-2)22(18)14-15-8-6-7-9-17(15)20/h6-9,11-13H,3-5,10,14H2,1-2H3/b12-11+
InChIKeyWVOJSRNDZBRSQF-VAWYXSNFSA-N
MW346.86 g/mol
LogP4.50
Rot. Bonds8

About ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate

ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate (PubChem CID 67849152) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
PubChem CID67849152
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Nameethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
SMILESCCCCc1ncc(/C=C/C(=O)OCC)n1Cc1ccccc1Cl
InChIInChI=1S/C19H23ClN2O2/c1-3-5-10-18-21-13-16(11-12-19(23)24-4-2)22(18)14-15-8-6-7-9-17(15)20/h6-9,11-13H,3-5,10,14H2,1-2H3/b12-11+
InChIKeyWVOJSRNDZBRSQF-VAWYXSNFSA-N
XLogP4.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
[3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(5-methylfuran-2-yl)methyl]prop-2-enyl] ethyl carbonate
CID 54308680
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19936789
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
methyl (Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoate
CID 10341627
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
(E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-[(5-methylfuran-2-yl)methyl]but-3-enoate
CID 19936739
methyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4-dimethoxyphenyl)methyl]prop-2-enoate
CID 10254698
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(4-nitrophenyl)methyl]prop-2-enoic acid
CID 15144940

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate (CID 67849152) is ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate is CCCCc1ncc(/C=C/C(=O)OCC)n1Cc1ccccc1Cl.
What is the InChIKey of ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?
The InChIKey is WVOJSRNDZBRSQF-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-3-5-10-18-21-13-16(11-12-19(23)24-4-2)22(18)14-15-8-6-7-9-17(15)20/h6-9,11-13H,3-5,10,14H2,1-2H3/b12-11+.
What are the key properties of ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate?
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate has a molecular weight of 346.86 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 67849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).