N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide

C24H18N2O6 — CID 16957094

IUPACN-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3c(C)cccc3c2=O)cc1
InChIInChI=1S/C24H18N2O6/c1-14-5-3-8-19-21(27)20(15-9-11-18(31-2)12-10-15)24(32-22(14)19)25-23(28)16-6-4-7-17(13-16)26(29)30/h3-13H,1-2H3,(H,25,28)
InChIKeySPQPBKQXXYHGHT-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.94
Rot. Bonds5

About N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide

N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide (PubChem CID 16957094) has the molecular formula C24H18N2O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide
PubChem CID16957094
Molecular FormulaC24H18N2O6
Molecular Weight430.42 g/mol
Exact Mass430.12
IUPAC NameN-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3c(C)cccc3c2=O)cc1
InChIInChI=1S/C24H18N2O6/c1-14-5-3-8-19-21(27)20(15-9-11-18(31-2)12-10-15)24(32-22(14)19)25-23(28)16-6-4-7-17(13-16)26(29)30/h3-13H,1-2H3,(H,25,28)
InChIKeySPQPBKQXXYHGHT-UHFFFAOYSA-N
XLogP4.94
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.94
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-3-(3-methoxyphenyl)-4-oxochromen-2-yl]-3-nitrobenzamide
CID 4900106
4-methoxy-N-(8-methyl-4-oxo-3-thiophen-2-ylchromen-2-yl)benzamide
CID 7693156
N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4903800
N-(6-chloro-4-oxo-3-phenylchromen-2-yl)-3-nitrobenzamide
CID 4870359
4-fluoro-N-[8-methyl-3-(3-methylphenyl)-4-oxochromen-2-yl]benzamide
CID 7463129
2-(4-methoxyphenyl)-6,8-dimethyl-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 1409433
N-[1-methyl-3-(3-methylphenyl)-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4907437
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
N-[3-(4-bromophenyl)-4-oxothiochromen-2-yl]-3-nitrobenzamide
CID 4897662
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
N-(3-methoxyphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 3548121

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide (CID 16957094) is N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide is COc1ccc(-c2c(NC(=O)c3cccc([N+](=O)[O-])c3)oc3c(C)cccc3c2=O)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide?
The InChIKey is SPQPBKQXXYHGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O6/c1-14-5-3-8-19-21(27)20(15-9-11-18(31-2)12-10-15)24(32-22(14)19)25-23(28)16-6-4-7-17(13-16)26(29)30/h3-13H,1-2H3,(H,25,28).
What are the key properties of N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide?
N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide has a molecular weight of 430.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)-8-methyl-4-oxochromen-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 16957094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).