N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide

C23H15ClN2O6 — CID 4900106

IUPACN-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
SMILESCOc1cccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C23H15ClN2O6/c1-31-17-7-3-4-13(11-17)20-21(27)18-12-15(24)8-9-19(18)32-23(20)25-22(28)14-5-2-6-16(10-14)26(29)30/h2-12H,1H3,(H,25,28)
InChIKeyGDNKVNKBFNJVSJ-UHFFFAOYSA-N
MW450.83 g/mol
LogP5.28
Rot. Bonds5

About N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide

N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide (PubChem CID 4900106) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
PubChem CID4900106
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC NameN-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
SMILESCOc1cccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccc(Cl)cc3c2=O)c1
InChIInChI=1S/C23H15ClN2O6/c1-31-17-7-3-4-13(11-17)20-21(27)18-12-15(24)8-9-19(18)32-23(20)25-22(28)14-5-2-6-16(10-14)26(29)30/h2-12H,1H3,(H,25,28)
InChIKeyGDNKVNKBFNJVSJ-UHFFFAOYSA-N
XLogP5.28
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.83
LogP ≤ 55.28
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

N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide
CID 4870359
N-[6-chloro-3-(3-methylphenyl)-4-oxochromen-2-yl]-4-methoxybenzamide
CID 4898812
N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide
CID 16957094
N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4903800
N-[3-(3-chlorophenyl)-4-oxochromen-2-yl]benzamide
CID 4910374
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
N-(3-methoxyphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 3548121
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9138806
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
4-chloro-N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]benzamide
CID 23850501
N-[3-(3,4-dichlorophenyl)-4-oxochromen-2-yl]-3,4-dimethoxybenzamide
CID 4905865

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide (CID 4900106) is N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide is COc1cccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3ccc(Cl)cc3c2=O)c1.
What is the InChIKey of N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide?
The InChIKey is GDNKVNKBFNJVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-31-17-7-3-4-13(11-17)20-21(27)18-12-15(24)8-9-19(18)32-23(20)25-22(28)14-5-2-6-16(10-14)26(29)30/h2-12H,1H3,(H,25,28).
What are the key properties of N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide?
N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide has a molecular weight of 450.83 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 4900106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).