4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide

C23H15ClN2O6 — CID 108730775

IUPAC4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])cc3)cc(=O)c2c1
InChIInChI=1S/C23H15ClN2O6/c1-31-16-7-9-21-18(11-16)20(27)12-22(32-21)13-2-5-15(6-3-13)25-23(28)17-8-4-14(24)10-19(17)26(29)30/h2-12H,1H3,(H,25,28)
InChIKeyNTYUWZXSTDLABF-UHFFFAOYSA-N
MW450.83 g/mol
LogP5.28
Rot. Bonds5

About 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide

4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide (PubChem CID 108730775) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide
PubChem CID108730775
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC Name4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide
SMILESCOc1ccc2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])cc3)cc(=O)c2c1
InChIInChI=1S/C23H15ClN2O6/c1-31-16-7-9-21-18(11-16)20(27)12-22(32-21)13-2-5-15(6-3-13)25-23(28)17-8-4-14(24)10-19(17)26(29)30/h2-12H,1H3,(H,25,28)
InChIKeyNTYUWZXSTDLABF-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

2,3,4-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 108730692
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108730665
2,2,2-trifluoro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]acetamide
CID 108754281
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
4-chloro-2-nitro-N-(4-propan-2-yloxyphenyl)benzamide
CID 19173715
7-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108809700
2-bromo-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568849
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-3-phenoxybenzamide
CID 108730638
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 108730754
4-hexoxy-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 108754323
4-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-nitrobenzamide
CID 38327882
4-chloro-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzamide
CID 9405128

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide (CID 108730775) is 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide is COc1ccc2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4[N+](=O)[O-])cc3)cc(=O)c2c1.
What is the InChIKey of 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide?
The InChIKey is NTYUWZXSTDLABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-31-16-7-9-21-18(11-16)20(27)12-22(32-21)13-2-5-15(6-3-13)25-23(28)17-8-4-14(24)10-19(17)26(29)30/h2-12H,1H3,(H,25,28).
What are the key properties of 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide?
4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-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 4-chloro-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 108730775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).