prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate

C17H12BrClN2O2 — CID 91686722

IUPACprop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1cc(Cl)c2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C17H12BrClN2O2/c1-2-7-23-17(22)11-8-13(19)15-14(9-11)20-16(21-15)10-3-5-12(18)6-4-10/h2-6,8-9H,1,7H2,(H,20,21)
InChIKeyRALOIJVXGKTJAX-UHFFFAOYSA-N
MW391.65 g/mol
LogP4.99
Rot. Bonds4

About prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate

prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate (PubChem CID 91686722) has the molecular formula C17H12BrClN2O2 and a molecular weight of 391.65 g/mol. Its IUPAC name is prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
PubChem CID91686722
Molecular FormulaC17H12BrClN2O2
Molecular Weight391.65 g/mol
Exact Mass389.98
IUPAC Nameprop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1cc(Cl)c2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIInChI=1S/C17H12BrClN2O2/c1-2-7-23-17(22)11-8-13(19)15-14(9-11)20-16(21-15)10-3-5-12(18)6-4-10/h2-6,8-9H,1,7H2,(H,20,21)
InChIKeyRALOIJVXGKTJAX-UHFFFAOYSA-N
XLogP4.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate (CID 91686722) is prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate is C=CCOC(=O)c1cc(Cl)c2nc(-c3ccc(Br)cc3)[nH]c2c1.
What is the InChIKey of prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate?
The InChIKey is RALOIJVXGKTJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O2/c1-2-7-23-17(22)11-8-13(19)15-14(9-11)20-16(21-15)10-3-5-12(18)6-4-10/h2-6,8-9H,1,7H2,(H,20,21).
What are the key properties of prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate?
prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate has a molecular weight of 391.65 g/mol, XLogP of 4.99, 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-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91686722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).