prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate

C17H9BrCl2N2O2 — CID 91686778

IUPACprop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1cc(Br)c2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1
InChIInChI=1S/C17H9BrCl2N2O2/c1-2-5-24-17(23)9-6-12(18)15-14(7-9)21-16(22-15)11-4-3-10(19)8-13(11)20/h1,3-4,6-8H,5H2,(H,21,22)
InChIKeyBTMXRGPLFDLCEE-UHFFFAOYSA-N
MW424.08 g/mol
LogP5.09
Rot. Bonds3

About prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate

prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91686778) has the molecular formula C17H9BrCl2N2O2 and a molecular weight of 424.08 g/mol. Its IUPAC name is prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91686778
Molecular FormulaC17H9BrCl2N2O2
Molecular Weight424.08 g/mol
Exact Mass421.92
IUPAC Nameprop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1cc(Br)c2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1
InChIInChI=1S/C17H9BrCl2N2O2/c1-2-5-24-17(23)9-6-12(18)15-14(7-9)21-16(22-15)11-4-3-10(19)8-13(11)20/h1,3-4,6-8H,5H2,(H,21,22)
InChIKeyBTMXRGPLFDLCEE-UHFFFAOYSA-N
XLogP5.09
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 7-bromo-2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
CID 91686700
prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673783
prop-2-enyl 7-chloro-2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686673
prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673725
7-bromo-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 91686806
4,6-dibromo-2-(2-chlorophenyl)-1H-benzimidazole
CID 91686412
methyl 2-(2-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686668
7-bromo-2-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 91686758
prop-2-enyl 2-(4-bromophenyl)-7-chloro-3H-benzimidazole-5-carboxylate
CID 91686722
ethyl 2-(3-bromo-2-methylphenyl)-7-methyl-3H-benzimidazole-5-carboxylate
CID 155038142
7-bromo-2-(4-iodophenyl)-3H-benzimidazole-5-carboxamide
CID 91686755
prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
CID 91683409

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate (CID 91686778) is prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate is C#CCOC(=O)c1cc(Br)c2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1.
What is the InChIKey of prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is BTMXRGPLFDLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrCl2N2O2/c1-2-5-24-17(23)9-6-12(18)15-14(7-9)21-16(22-15)11-4-3-10(19)8-13(11)20/h1,3-4,6-8H,5H2,(H,21,22).
What are the key properties of prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 424.08 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91686778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).