2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide

C23H22N2O4 — CID 15525486

IUPAC2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide
SMILESO=C(Nc1ccccc1)C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C23H22N2O4/c26-20-13-11-18(12-14-20)22(16-25(28)29)21(15-17-7-3-1-4-8-17)23(27)24-19-9-5-2-6-10-19/h1-14,21-22,26H,15-16H2,(H,24,27)
InChIKeyMHRJWGNRRYFNHY-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.25
Rot. Bonds8

About 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide

2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide (PubChem CID 15525486) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide.

Molecular Properties

Compound Name2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide
PubChem CID15525486
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide
SMILESO=C(Nc1ccccc1)C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C23H22N2O4/c26-20-13-11-18(12-14-20)22(16-25(28)29)21(15-17-7-3-1-4-8-17)23(27)24-19-9-5-2-6-10-19/h1-14,21-22,26H,15-16H2,(H,24,27)
InChIKeyMHRJWGNRRYFNHY-UHFFFAOYSA-N
XLogP4.25
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
CID 102045879
(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
CID 46868155
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
(2R,3S)-2-benzyl-3-cyclohexyl-3-hydroxy-N-phenylpropanamide
CID 166439076
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-nitrophenyl)propanamide
CID 22847699
(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
CID 15953689
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide?
The IUPAC name of 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide (CID 15525486) is 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide.
What is the SMILES notation for 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide?
The canonical SMILES for 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide is O=C(Nc1ccccc1)C(Cc1ccccc1)C(C[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide?
The InChIKey is MHRJWGNRRYFNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c26-20-13-11-18(12-14-20)22(16-25(28)29)21(15-17-7-3-1-4-8-17)23(27)24-19-9-5-2-6-10-19/h1-14,21-22,26H,15-16H2,(H,24,27).
What are the key properties of 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide?
2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide has a molecular weight of 390.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide is sourced from PubChem (CID 15525486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).