4-methyl-4-nitro-1,3,5-triphenylpentan-1-one

C24H23NO3 — CID 13227157

IUPAC4-methyl-4-nitro-1,3,5-triphenylpentan-1-one
SMILESCC(Cc1ccccc1)(C(CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C24H23NO3/c1-24(25(27)28,18-19-11-5-2-6-12-19)22(20-13-7-3-8-14-20)17-23(26)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3
InChIKeyNRWDTVMWHLZLMB-UHFFFAOYSA-N
MW373.45 g/mol
LogP5.32
Rot. Bonds8

About 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one

4-methyl-4-nitro-1,3,5-triphenylpentan-1-one (PubChem CID 13227157) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one.

Molecular Properties

Compound Name4-methyl-4-nitro-1,3,5-triphenylpentan-1-one
PubChem CID13227157
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name4-methyl-4-nitro-1,3,5-triphenylpentan-1-one
SMILESCC(Cc1ccccc1)(C(CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C24H23NO3/c1-24(25(27)28,18-19-11-5-2-6-12-19)22(20-13-7-3-8-14-20)17-23(26)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3
InChIKeyNRWDTVMWHLZLMB-UHFFFAOYSA-N
XLogP5.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenyl)-4-methyl-4-nitro-3-phenylpentan-1-one
CID 101131060
4,4-bis(methylselanyl)-1,3-diphenylpentan-1-one
CID 13053440
(3R)-3-(3,4-dimethoxyphenyl)-4-methyl-4-nitro-1-phenylpentan-1-one
CID 101184132
4-hydroxy-1,3,4,4-tetraphenylbutan-1-one
CID 91703942
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
(3R)-4-(4-tert-butylphenyl)-1,3-diphenylbutan-1-one
CID 101258013
4-(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-4-nitro-1-phenylbutan-1-one
CID 102284536
4-(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-4-nitro-3-phenylbutan-1-one
CID 102284539
(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 101440460
4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 74078480
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
2-bromo-2-[(1R)-3-(4-methylphenyl)-3-oxo-1-phenylpropyl]propanedinitrile
CID 7728242

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one?
The IUPAC name of 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one (CID 13227157) is 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one.
What is the SMILES notation for 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one?
The canonical SMILES for 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one is CC(Cc1ccccc1)(C(CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one?
The InChIKey is NRWDTVMWHLZLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-24(25(27)28,18-19-11-5-2-6-12-19)22(20-13-7-3-8-14-20)17-23(26)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3.
What are the key properties of 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one?
4-methyl-4-nitro-1,3,5-triphenylpentan-1-one has a molecular weight of 373.45 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-nitro-1,3,5-triphenylpentan-1-one is sourced from PubChem (CID 13227157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).