prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate

C21H13ClN2O2 — CID 91673783

IUPACprop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1
InChIInChI=1S/C21H13ClN2O2/c1-2-11-26-21(25)13-9-10-18-19(12-13)24-20(23-18)16-7-3-6-15-14(16)5-4-8-17(15)22/h1,3-10,12H,11H2,(H,23,24)
InChIKeyKFHMEJUGPBDFAJ-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.83
Rot. Bonds3

About prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate

prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate (PubChem CID 91673783) has the molecular formula C21H13ClN2O2 and a molecular weight of 360.80 g/mol. Its IUPAC name is prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
PubChem CID91673783
Molecular FormulaC21H13ClN2O2
Molecular Weight360.80 g/mol
Exact Mass360.07
IUPAC Nameprop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
SMILESC#CCOC(=O)c1ccc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1
InChIInChI=1S/C21H13ClN2O2/c1-2-11-26-21(25)13-9-10-18-19(12-13)24-20(23-18)16-7-3-6-15-14(16)5-4-8-17(15)22/h1,3-10,12H,11H2,(H,23,24)
InChIKeyKFHMEJUGPBDFAJ-UHFFFAOYSA-N
XLogP4.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.83
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 2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673725
prop-2-enyl 2-(2-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673705
2-(2,3-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid
CID 43349288
prop-2-ynyl 7-bromo-2-(2,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91686778
methyl 2-(5-bromonaphthalen-1-yl)-3H-benzimidazole-5-carboxylate
CID 91673779
prop-2-enyl 2-(2,5-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673727
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
2-(5-chloronaphthalen-1-yl)-5,6-dimethyl-1H-benzimidazole
CID 56737110
methyl 2-anthracen-1-yl-3H-benzimidazole-5-carboxylate
CID 175322054
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23915819
2-(2-chlorophenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690291
2-(2,3-dimethoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 26370419

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate (CID 91673783) is prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate is C#CCOC(=O)c1ccc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1.
What is the InChIKey of prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
The InChIKey is KFHMEJUGPBDFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O2/c1-2-11-26-21(25)13-9-10-18-19(12-13)24-20(23-18)16-7-3-6-15-14(16)5-4-8-17(15)22/h1,3-10,12H,11H2,(H,23,24).
What are the key properties of prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate?
prop-2-ynyl 2-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 4.83, 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-(5-chloronaphthalen-1-yl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91673783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).