prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate

C17H13ClN2O2 — CID 91673705

IUPACprop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C17H13ClN2O2/c1-2-9-22-17(21)11-7-8-14-15(10-11)20-16(19-14)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2,(H,19,20)
InChIKeyVIRZAZSRKVMWGF-UHFFFAOYSA-N
MW312.76 g/mol
LogP4.23
Rot. Bonds4

About prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate

prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91673705) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91673705
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Nameprop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1
InChIInChI=1S/C17H13ClN2O2/c1-2-9-22-17(21)11-7-8-14-15(10-11)20-16(19-14)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2,(H,19,20)
InChIKeyVIRZAZSRKVMWGF-UHFFFAOYSA-N
XLogP4.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(2,5-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673727
prop-2-enyl 7-chloro-2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686673
prop-2-enyl 2-pyridin-4-yl-3H-benzimidazole-5-carboxylate
CID 91673805
2-(2-chlorophenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690291
prop-2-enyl 4-(1H-benzimidazol-2-yl)benzoate
CID 91673657
prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673783
prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686800
prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673725
2-(2,3-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 43349288
6-bromo-2-(2-chlorophenyl)-1H-benzimidazole
CID 64723542
prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686722
2-(2-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527081

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate (CID 91673705) is prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate is C=CCOC(=O)c1ccc2nc(-c3ccccc3Cl)[nH]c2c1.
What is the InChIKey of prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is VIRZAZSRKVMWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-2-9-22-17(21)11-7-8-14-15(10-11)20-16(19-14)12-5-3-4-6-13(12)18/h2-8,10H,1,9H2,(H,19,20).
What are the key properties of prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate?
prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 312.76 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91673705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).