N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide

C22H13ClN2O5 — CID 4870359

IUPACN-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13ClN2O5/c23-15-9-10-18-17(12-15)20(26)19(13-5-2-1-3-6-13)22(30-18)24-21(27)14-7-4-8-16(11-14)25(28)29/h1-12H,(H,24,27)
InChIKeyCVYQXNWSVDNYHU-UHFFFAOYSA-N
MW420.81 g/mol
LogP5.27
Rot. Bonds4

About N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide

N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide (PubChem CID 4870359) has the molecular formula C22H13ClN2O5 and a molecular weight of 420.81 g/mol. Its IUPAC name is N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide
PubChem CID4870359
Molecular FormulaC22H13ClN2O5
Molecular Weight420.81 g/mol
Exact Mass420.05
IUPAC NameN-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H13ClN2O5/c23-15-9-10-18-17(12-15)20(26)19(13-5-2-1-3-6-13)22(30-18)24-21(27)14-7-4-8-16(11-14)25(28)29/h1-12H,(H,24,27)
InChIKeyCVYQXNWSVDNYHU-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-chloro-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
CID 4900106
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CID 4910374
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-(2,6-dichlorophenyl)-3-nitrobenzamide
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4-chloro-N-[3-cyano-5-(3-nitrophenyl)furan-2-yl]benzamide
CID 23850501
N-(2-bromo-5-chlorophenyl)-3-nitrobenzamide
CID 81272714
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
2,3-dibenzoyl-7-chloroxanthen-9-one
CID 10646706
methyl 4-chloro-2-[(3-nitrobenzoyl)amino]benzoate
CID 17409028
N-(6,7-dimethyl-9-oxoxanthen-3-yl)-3-nitrobenzamide
CID 23471985
N-[1-methyl-3-(3-methylphenyl)-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4907437

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide (CID 4870359) is N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide is O=C(Nc1oc2ccc(Cl)cc2c(=O)c1-c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide?
The InChIKey is CVYQXNWSVDNYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O5/c23-15-9-10-18-17(12-15)20(26)19(13-5-2-1-3-6-13)22(30-18)24-21(27)14-7-4-8-16(11-14)25(28)29/h1-12H,(H,24,27).
What are the key properties of N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide?
N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide 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-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4870359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).