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

C17H10Cl2N2O2 — CID 91673725

IUPACprop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C17H10Cl2N2O2/c1-2-7-23-17(22)11-4-6-14-15(9-11)21-16(20-14)10-3-5-12(18)13(19)8-10/h1,3-6,8-9H,7H2,(H,20,21)
InChIKeyLZHIFJHNHIBUKK-UHFFFAOYSA-N
MW345.19 g/mol
LogP4.33
Rot. Bonds3

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

prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91673725) has the molecular formula C17H10Cl2N2O2 and a molecular weight of 345.19 g/mol. Its IUPAC name is prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91673725
Molecular FormulaC17H10Cl2N2O2
Molecular Weight345.19 g/mol
Exact Mass344.01
IUPAC Nameprop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C17H10Cl2N2O2/c1-2-7-23-17(22)11-4-6-14-15(9-11)21-16(20-14)10-3-5-12(18)13(19)8-10/h1,3-6,8-9H,7H2,(H,20,21)
InChIKeyLZHIFJHNHIBUKK-UHFFFAOYSA-N
XLogP4.33
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate (CID 91673725) is prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate is C#CCOC(=O)c1ccc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1.
What is the InChIKey of prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is LZHIFJHNHIBUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N2O2/c1-2-7-23-17(22)11-4-6-14-15(9-11)21-16(20-14)10-3-5-12(18)13(19)8-10/h1,3-6,8-9H,7H2,(H,20,21).
What are the key properties of prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 345.19 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91673725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).