4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide

C24H19ClN4O4 — CID 55475227

IUPAC4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1Cn1ccnc1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H19ClN4O4/c25-20-7-10-23(22(13-20)29(31)32)33-21-8-5-17(6-9-21)24(30)27-14-18-3-1-2-4-19(18)15-28-12-11-26-16-28/h1-13,16H,14-15H2,(H,27,30)
InChIKeyBQRMQLKVWVURKR-UHFFFAOYSA-N
MW462.89 g/mol
LogP5.22
Rot. Bonds8

About 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide

4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 55475227) has the molecular formula C24H19ClN4O4 and a molecular weight of 462.89 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID55475227
Molecular FormulaC24H19ClN4O4
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC Name4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1Cn1ccnc1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H19ClN4O4/c25-20-7-10-23(22(13-20)29(31)32)33-21-8-5-17(6-9-21)24(30)27-14-18-3-1-2-4-19(18)15-28-12-11-26-16-28/h1-13,16H,14-15H2,(H,27,30)
InChIKeyBQRMQLKVWVURKR-UHFFFAOYSA-N
XLogP5.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.22
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-(4-chloro-2-nitrophenoxy)-N-(2-hydroxyethyl)benzamide
CID 78783374
5-[4-chloro-2-(imidazol-1-ylmethyl)phenoxy]-N-methyl-2-nitroaniline
CID 23363137
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55476393
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 46552974
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-3-methoxybenzamide
CID 24650010
N-[[2-(diethylaminomethyl)phenyl]methyl]-4-(imidazol-1-ylmethyl)benzamide
CID 55645960
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-nitrobenzamide
CID 37426924
4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
CID 30378175
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
2,4-dichloro-5-fluoro-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 24676423
4-(4-chloro-2-nitrophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 31357334
4-(4-chloro-2-nitrophenoxy)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513280

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide (CID 55475227) is 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1Cn1ccnc1)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is BQRMQLKVWVURKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O4/c25-20-7-10-23(22(13-20)29(31)32)33-21-8-5-17(6-9-21)24(30)27-14-18-3-1-2-4-19(18)15-28-12-11-26-16-28/h1-13,16H,14-15H2,(H,27,30).
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide?
4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 462.89 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenoxy)-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 55475227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).