N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide

C19H17ClN4O4 — CID 39410127

IUPACN-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C19H17ClN4O4/c1-12(2)28-18-6-4-14(10-15(18)20)22-19(25)13-3-5-16(17(9-13)24(26)27)23-8-7-21-11-23/h3-12H,1-2H3,(H,22,25)
InChIKeyGXHODGBXZNDXFL-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.47
Rot. Bonds6

About N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide

N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 39410127) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID39410127
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC NameN-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESCC(C)Oc1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C19H17ClN4O4/c1-12(2)28-18-6-4-14(10-15(18)20)22-19(25)13-3-5-16(17(9-13)24(26)27)23-8-7-21-11-23/h3-12H,1-2H3,(H,22,25)
InChIKeyGXHODGBXZNDXFL-UHFFFAOYSA-N
XLogP4.47
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(4-chloro-2-methoxy-5-methylphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39044462
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26909123
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 18283868
4-imidazol-1-yl-N-(2-methyl-6-propan-2-ylphenyl)-3-nitrobenzamide
CID 112789062
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide (CID 39410127) is N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide is CC(C)Oc1ccc(NC(=O)c2ccc(-n3ccnc3)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is GXHODGBXZNDXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-12(2)28-18-6-4-14(10-15(18)20)22-19(25)13-3-5-16(17(9-13)24(26)27)23-8-7-21-11-23/h3-12H,1-2H3,(H,22,25).
What are the key properties of N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide?
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 400.82 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 39410127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).