[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate

C21H21ClN2O2 — CID 23191507

IUPAC[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
SMILESCCCCc1ncc(OC(=O)c2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-2-3-13-19-23-14-20(26-21(25)16-9-5-4-6-10-16)24(19)15-17-11-7-8-12-18(17)22/h4-12,14H,2-3,13,15H2,1H3
InChIKeyCBNVBAOUQWEACL-UHFFFAOYSA-N
MW368.86 g/mol
LogP5.15
Rot. Bonds7

About [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate

[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate (PubChem CID 23191507) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate.

Molecular Properties

Compound Name[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
PubChem CID23191507
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
SMILESCCCCc1ncc(OC(=O)c2ccccc2)n1Cc1ccccc1Cl
InChIInChI=1S/C21H21ClN2O2/c1-2-3-13-19-23-14-20(26-21(25)16-9-5-4-6-10-16)24(19)15-17-11-7-8-12-18(17)22/h4-12,14H,2-3,13,15H2,1H3
InChIKeyCBNVBAOUQWEACL-UHFFFAOYSA-N
XLogP5.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.86
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
CID 23191510
(2E)-2-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methylidene]-4-phenylbutanoic acid
CID 10410027
methyl (E)-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-3-enoate
CID 10337714
(E)-2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]but-2-enoic acid
CID 10002389
ethyl (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoate
CID 67849152
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylbut-2-enoic acid
CID 86746549
(E)-6-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]hex-4-enoic acid
CID 67736161
2-[(4-aminophenyl)methyl]-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54475887
(Z)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-(furan-2-ylmethyl)prop-2-enoic acid
CID 11741610
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enoic acid
CID 15144936
2-butyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxamide;hydrochloride
CID 139615644

Frequently Asked Questions

What is the IUPAC name of [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate?
The IUPAC name of [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate (CID 23191507) is [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate.
What is the SMILES notation for [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate?
The canonical SMILES for [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate is CCCCc1ncc(OC(=O)c2ccccc2)n1Cc1ccccc1Cl.
What is the InChIKey of [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate?
The InChIKey is CBNVBAOUQWEACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2/c1-2-3-13-19-23-14-20(26-21(25)16-9-5-4-6-10-16)24(19)15-17-11-7-8-12-18(17)22/h4-12,14H,2-3,13,15H2,1H3.
What are the key properties of [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate?
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate has a molecular weight of 368.86 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate is sourced from PubChem (CID 23191507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).