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

C17H11Cl3N2O2 — CID 91686800

IUPACprop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1cc(Cl)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C17H11Cl3N2O2/c1-2-5-24-17(23)10-7-13(20)15-14(8-10)21-16(22-15)9-3-4-11(18)12(19)6-9/h2-4,6-8H,1,5H2,(H,21,22)
InChIKeyXHLMEUXUPUJLFI-UHFFFAOYSA-N
MW381.65 g/mol
LogP5.53
Rot. Bonds4

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

prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 91686800) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID91686800
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC Nameprop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate
SMILESC=CCOC(=O)c1cc(Cl)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C17H11Cl3N2O2/c1-2-5-24-17(23)10-7-13(20)15-14(8-10)21-16(22-15)9-3-4-11(18)12(19)6-9/h2-4,6-8H,1,5H2,(H,21,22)
InChIKeyXHLMEUXUPUJLFI-UHFFFAOYSA-N
XLogP5.53
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 55.53
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 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate (CID 91686800) is prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate is C=CCOC(=O)c1cc(Cl)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1.
What is the InChIKey of prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is XHLMEUXUPUJLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c1-2-5-24-17(23)10-7-13(20)15-14(8-10)21-16(22-15)9-3-4-11(18)12(19)6-9/h2-4,6-8H,1,5H2,(H,21,22).
What are the key properties of prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate?
prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 381.65 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 7-chloro-2-(3,4-dichlorophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 91686800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).