N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide

C16H14N2O5 — CID 829367

IUPACN-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14N2O5/c1-23-14-4-2-3-12(9-14)17-16(20)10-15(19)11-5-7-13(8-6-11)18(21)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyVODAKPXUNSCKPX-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.81
Rot. Bonds6

About N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide

N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide (PubChem CID 829367) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
PubChem CID829367
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14N2O5/c1-23-14-4-2-3-12(9-14)17-16(20)10-15(19)11-5-7-13(8-6-11)18(21)22/h2-9H,10H2,1H3,(H,17,20)
InChIKeyVODAKPXUNSCKPX-UHFFFAOYSA-N
XLogP2.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide?
The IUPAC name of N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide (CID 829367) is N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide is COc1cccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide?
The InChIKey is VODAKPXUNSCKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-23-14-4-2-3-12(9-14)17-16(20)10-15(19)11-5-7-13(8-6-11)18(21)22/h2-9H,10H2,1H3,(H,17,20).
What are the key properties of N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide?
N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide has a molecular weight of 314.30 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-3-(4-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 829367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).