4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide

C29H23N3O6 — CID 139779669

IUPAC4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCC(=O)N2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H23N3O6/c33-28-19-38-27-16-22(8-15-26(27)31(28)17-20-6-11-24(12-7-20)32(35)36)29(34)30-23-9-13-25(14-10-23)37-18-21-4-2-1-3-5-21/h1-16H,17-19H2,(H,30,34)
InChIKeyYSFWNNMCFJZFRM-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.35
Rot. Bonds8

About 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide

4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide (PubChem CID 139779669) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
PubChem CID139779669
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCC(=O)N2Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H23N3O6/c33-28-19-38-27-16-22(8-15-26(27)31(28)17-20-6-11-24(12-7-20)32(35)36)29(34)30-23-9-13-25(14-10-23)37-18-21-4-2-1-3-5-21/h1-16H,17-19H2,(H,30,34)
InChIKeyYSFWNNMCFJZFRM-UHFFFAOYSA-N
XLogP5.35
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.35
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

4-benzyl-5-bromo-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide
CID 139779665
4-benzyl-3-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-1,4-benzoxazine-7-carboxamide
CID 139779674
4-benzyl-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023806
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
2-nitro-4-[(4-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 139779417
N-(4-nitrophenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 3114321
N-(4-benzyl-3-oxo-1,4-benzoxazin-7-yl)thiophene-2-carboxamide
CID 3231761
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-5-(phenoxymethyl)furan-2-carbohydrazide
CID 31837670

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide (CID 139779669) is 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide is O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCC(=O)N2Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
The InChIKey is YSFWNNMCFJZFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6/c33-28-19-38-27-16-22(8-15-26(27)31(28)17-20-6-11-24(12-7-20)32(35)36)29(34)30-23-9-13-25(14-10-23)37-18-21-4-2-1-3-5-21/h1-16H,17-19H2,(H,30,34).
What are the key properties of 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide?
4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide has a molecular weight of 509.52 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-3-oxo-N-(4-phenylmethoxyphenyl)-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 139779669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).