4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide

C23H16N2O5 — CID 108803167

IUPAC4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide
SMILESCc1ccc2oc(-c3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)cc(=O)c2c1
InChIInChI=1S/C23H16N2O5/c1-14-5-10-21-19(11-14)20(26)13-22(30-21)15-6-8-16(9-7-15)23(27)24-17-3-2-4-18(12-17)25(28)29/h2-13H,1H3,(H,24,27)
InChIKeyYOZABYQGTGUIHI-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.93
Rot. Bonds4

About 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide

4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide (PubChem CID 108803167) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide
PubChem CID108803167
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide
SMILESCc1ccc2oc(-c3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)cc(=O)c2c1
InChIInChI=1S/C23H16N2O5/c1-14-5-10-21-19(11-14)20(26)13-22(30-21)15-6-8-16(9-7-15)23(27)24-17-3-2-4-18(12-17)25(28)29/h2-13H,1H3,(H,24,27)
InChIKeyYOZABYQGTGUIHI-UHFFFAOYSA-N
XLogP4.93
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.93
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

4-(6-methyl-4-oxochromen-2-yl)-N-(4-methylphenyl)benzamide
CID 108790164
N-(2,6-dimethylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790363
N-(4-hydroxyphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790183
4-(6-methyl-4-oxochromen-2-yl)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 108811382
N-[2-(3-methylphenyl)-4-oxochromen-6-yl]benzamide
CID 18568672
N-(2-bromo-4-methylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108803001
4-(6-methyl-4-oxochromen-2-yl)-N-(5-methyl-2-pyridinyl)benzamide
CID 108803125
4-(6-methyl-4-oxochromen-2-yl)-N-quinolin-8-ylbenzamide
CID 108790350
4-(6-methyl-4-oxochromen-2-yl)-N-(2,3,4-trifluorophenyl)benzamide
CID 108803013
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
N-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790358
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide (CID 108803167) is 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide is Cc1ccc2oc(-c3ccc(C(=O)Nc4cccc([N+](=O)[O-])c4)cc3)cc(=O)c2c1.
What is the InChIKey of 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide?
The InChIKey is YOZABYQGTGUIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-14-5-10-21-19(11-14)20(26)13-22(30-21)15-6-8-16(9-7-15)23(27)24-17-3-2-4-18(12-17)25(28)29/h2-13H,1H3,(H,24,27).
What are the key properties of 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide?
4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide has a molecular weight of 400.39 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-4-oxochromen-2-yl)-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 108803167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).