N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide

C25H22N4O7 — CID 27826809

IUPACN-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C25H22N4O7/c1-35-21-6-3-2-5-19(21)27-24(31)16-8-10-17(11-9-16)26-23(30)7-4-14-28-20-13-12-18(29(33)34)15-22(20)36-25(28)32/h2-3,5-6,8-13,15H,4,7,14H2,1H3,(H,26,30)(H,27,31)
InChIKeyHLBQEJXRFQYLFB-UHFFFAOYSA-N
MW490.47 g/mol
LogP4.18
Rot. Bonds9

About N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide

N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide (PubChem CID 27826809) has the molecular formula C25H22N4O7 and a molecular weight of 490.47 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
PubChem CID27826809
Molecular FormulaC25H22N4O7
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC NameN-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C25H22N4O7/c1-35-21-6-3-2-5-19(21)27-24(31)16-8-10-17(11-9-16)26-23(30)7-4-14-28-20-13-12-18(29(33)34)15-22(20)36-25(28)32/h2-3,5-6,8-13,15H,4,7,14H2,1H3,(H,26,30)(H,27,31)
InChIKeyHLBQEJXRFQYLFB-UHFFFAOYSA-N
XLogP4.18
TPSA145.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-[4-(2-chlorophenoxy)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 24529865
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 31871617
N-[(2,3-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55582817
N-(2-methoxyphenyl)-4-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 16582076
N-(3-fluorophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27825104
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-quinolin-3-ylbutanamide
CID 22830906
N-[(3,4-dimethoxyphenyl)methyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9269118
N-(2,3-dihydro-1H-inden-5-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 9047149
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 55676806
N-(4-imidazol-1-ylphenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 37193877
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
The IUPAC name of N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide (CID 27826809) is N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide.
What is the SMILES notation for N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
The InChIKey is HLBQEJXRFQYLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O7/c1-35-21-6-3-2-5-19(21)27-24(31)16-8-10-17(11-9-16)26-23(30)7-4-14-28-20-13-12-18(29(33)34)15-22(20)36-25(28)32/h2-3,5-6,8-13,15H,4,7,14H2,1H3,(H,26,30)(H,27,31).
What are the key properties of N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide has a molecular weight of 490.47 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-4-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide is sourced from PubChem (CID 27826809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).