benzhydryl 4-(3-nitroanilino)-4-oxobutanoate

C23H20N2O5 — CID 1310271

IUPACbenzhydryl 4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c26-21(24-19-12-7-13-20(16-19)25(28)29)14-15-22(27)30-23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,23H,14-15H2,(H,24,26)
InChIKeyVIOQRGGESQLFJK-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.65
Rot. Bonds8

About benzhydryl 4-(3-nitroanilino)-4-oxobutanoate

benzhydryl 4-(3-nitroanilino)-4-oxobutanoate (PubChem CID 1310271) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is benzhydryl 4-(3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Namebenzhydryl 4-(3-nitroanilino)-4-oxobutanoate
PubChem CID1310271
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namebenzhydryl 4-(3-nitroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c26-21(24-19-12-7-13-20(16-19)25(28)29)14-15-22(27)30-23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,23H,14-15H2,(H,24,26)
InChIKeyVIOQRGGESQLFJK-UHFFFAOYSA-N
XLogP4.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631
benzhydryl 4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 9172228
[2-(3-nitroanilino)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132987
(5R)-5-benzoyl-N-(3-nitrophenyl)-4-oxoheptanamide
CID 124632144
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
3-(methylamino)-N-(3-nitrophenyl)propanamide
CID 60716317
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
N-(3-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716474
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
3-(2-methylpropoxy)-N-(3-nitrophenyl)propanamide
CID 38966621
2-ethyl-5-(3-nitroanilino)-5-oxopentanoic acid
CID 3821512
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
CID 7182360

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-(3-nitroanilino)-4-oxobutanoate?
The IUPAC name of benzhydryl 4-(3-nitroanilino)-4-oxobutanoate (CID 1310271) is benzhydryl 4-(3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for benzhydryl 4-(3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for benzhydryl 4-(3-nitroanilino)-4-oxobutanoate is O=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of benzhydryl 4-(3-nitroanilino)-4-oxobutanoate?
The InChIKey is VIOQRGGESQLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-21(24-19-12-7-13-20(16-19)25(28)29)14-15-22(27)30-23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,23H,14-15H2,(H,24,26).
What are the key properties of benzhydryl 4-(3-nitroanilino)-4-oxobutanoate?
benzhydryl 4-(3-nitroanilino)-4-oxobutanoate has a molecular weight of 404.42 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-(3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 1310271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).