[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

C23H14ClF2N3O5 — CID 16624732

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H14ClF2N3O5/c24-16-10-9-13(11-19(16)29(32)33)21(30)14-5-1-2-6-15(14)22(31)34-12-20-27-17-7-3-4-8-18(17)28(20)23(25)26/h1-11,23H,12H2
InChIKeyDOQOIVHXKOZQIQ-UHFFFAOYSA-N
MW485.83 g/mol
LogP5.58
Rot. Bonds7

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 16624732) has the molecular formula C23H14ClF2N3O5 and a molecular weight of 485.83 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID16624732
Molecular FormulaC23H14ClF2N3O5
Molecular Weight485.83 g/mol
Exact Mass485.06
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H14ClF2N3O5/c24-16-10-9-13(11-19(16)29(32)33)21(30)14-5-1-2-6-15(14)22(31)34-12-20-27-17-7-3-4-8-18(17)28(20)23(25)26/h1-11,23H,12H2
InChIKeyDOQOIVHXKOZQIQ-UHFFFAOYSA-N
XLogP5.58
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 16963011
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 32753137
[1-(difluoromethyl)benzimidazol-2-yl]methyl 5,6-dichloropyridine-3-carboxylate
CID 16624802
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-propan-2-ylbenzoate
CID 16624687
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16624884
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-fluoro-5-sulfamoylbenzoate
CID 18271109
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 16625060
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2122560
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
(3-oxobenzo[f]chromen-1-yl)methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2093887
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 16624732) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is O=C(OCc1nc2ccccc2n1C(F)F)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is DOQOIVHXKOZQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF2N3O5/c24-16-10-9-13(11-19(16)29(32)33)21(30)14-5-1-2-6-15(14)22(31)34-12-20-27-17-7-3-4-8-18(17)28(20)23(25)26/h1-11,23H,12H2.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 485.83 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 16624732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).