N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide

C22H13ClN2O5 — CID 2959675

IUPACN-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H13ClN2O5/c23-18-12-16(25(28)29)8-9-19(18)24-21(26)15-6-3-5-13(10-15)17-11-14-4-1-2-7-20(14)30-22(17)27/h1-12H,(H,24,26)
InChIKeyNOZPZEZNFOFZHV-UHFFFAOYSA-N
MW420.81 g/mol
LogP5.27
Rot. Bonds4

About N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide

N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide (PubChem CID 2959675) has the molecular formula C22H13ClN2O5 and a molecular weight of 420.81 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide
PubChem CID2959675
Molecular FormulaC22H13ClN2O5
Molecular Weight420.81 g/mol
Exact Mass420.05
IUPAC NameN-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H13ClN2O5/c23-18-12-16(25(28)29)8-9-19(18)24-21(26)15-6-3-5-13(10-15)17-11-14-4-1-2-7-20(14)30-22(17)27/h1-12H,(H,24,26)
InChIKeyNOZPZEZNFOFZHV-UHFFFAOYSA-N
XLogP5.27
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-4-iodophenyl)-3-(2-oxochromen-3-yl)benzamide
CID 3617526
N-(2-chloro-4-nitrophenyl)naphthalene-2-carboxamide
CID 21212432
N-(3-chloro-4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 5114053
3-(2-oxochromen-3-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 4519459
N-(2-chloro-4-iodophenyl)-4-(2-oxochromen-3-yl)benzamide
CID 3978077
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
2-chloro-N-[3-chloro-4-(2-oxochromen-3-yl)phenyl]-4-nitrobenzamide
CID 2229836
3-(2-oxochromen-3-yl)-N-(4-propan-2-ylphenyl)benzamide
CID 3790128
4-(2-oxochromen-3-yl)-N-(2,4,5-trichlorophenyl)benzamide
CID 4695361
3-nitro-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]benzamide
CID 2303553
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide (CID 2959675) is N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is NOZPZEZNFOFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O5/c23-18-12-16(25(28)29)8-9-19(18)24-21(26)15-6-3-5-13(10-15)17-11-14-4-1-2-7-20(14)30-22(17)27/h1-12H,(H,24,26).
What are the key properties of N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide?
N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 420.81 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).