3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one

C22H23NO4 — CID 122211158

IUPAC3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one
SMILESO=C1CCCC(C(C(CC(=O)c2ccccc2)c2ccccc2)[N+](=O)[O-])C1
InChIInChI=1S/C22H23NO4/c24-19-13-7-12-18(14-19)22(23(26)27)20(16-8-3-1-4-9-16)15-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,20,22H,7,12-15H2
InChIKeyRCCLISVJXJGIJI-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.45
Rot. Bonds7

About 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one

3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one (PubChem CID 122211158) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one
PubChem CID122211158
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one
SMILESO=C1CCCC(C(C(CC(=O)c2ccccc2)c2ccccc2)[N+](=O)[O-])C1
InChIInChI=1S/C22H23NO4/c24-19-13-7-12-18(14-19)22(23(26)27)20(16-8-3-1-4-9-16)15-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,20,22H,7,12-15H2
InChIKeyRCCLISVJXJGIJI-UHFFFAOYSA-N
XLogP4.45
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
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

(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
(3S)-3-[(2S)-1-oxo-1-phenylpropan-2-yl]cyclohexan-1-one
CID 10353801
4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 74078480
(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 101440460
2-(3-oxocyclohexyl)-2-phenylacetaldehyde
CID 87427545
3-(3-oxo-3-phenylpropyl)selanylcyclohexan-1-one
CID 58884147
(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one
CID 10780001
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
(3R,3aR,8aS)-3-(3-oxo-3-phenylpropyl)-2,3,3a,4,6,7,8,8a-octahydro-1H-azulen-5-one
CID 10945999
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859

Frequently Asked Questions

What is the IUPAC name of 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one?
The IUPAC name of 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one (CID 122211158) is 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one.
What is the SMILES notation for 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one?
The canonical SMILES for 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one is O=C1CCCC(C(C(CC(=O)c2ccccc2)c2ccccc2)[N+](=O)[O-])C1.
What is the InChIKey of 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one?
The InChIKey is RCCLISVJXJGIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-19-13-7-12-18(14-19)22(23(26)27)20(16-8-3-1-4-9-16)15-21(25)17-10-5-2-6-11-17/h1-6,8-11,18,20,22H,7,12-15H2.
What are the key properties of 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one?
3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one has a molecular weight of 365.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one is sourced from PubChem (CID 122211158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).