(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one

C24H21NO3 — CID 101440460

IUPAC(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
SMILESC=C(c1ccccc1)[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C24H21NO3/c1-18(19-11-5-2-6-12-19)24(25(27)28)22(20-13-7-3-8-14-20)17-23(26)21-15-9-4-10-16-21/h2-16,22,24H,1,17H2/t22-,24+/m1/s1
InChIKeyJICTZJJHKAOWLN-VWNXMTODSA-N
MW371.44 g/mol
LogP5.40
Rot. Bonds8

About (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one

(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one (PubChem CID 101440460) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one.

Molecular Properties

Compound Name(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
PubChem CID101440460
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one
SMILESC=C(c1ccccc1)[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C24H21NO3/c1-18(19-11-5-2-6-12-19)24(25(27)28)22(20-13-7-3-8-14-20)17-23(26)21-15-9-4-10-16-21/h2-16,22,24H,1,17H2/t22-,24+/m1/s1
InChIKeyJICTZJJHKAOWLN-VWNXMTODSA-N
XLogP5.40
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.40
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'}

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Related Compounds

4-nitro-1,3,5-triphenylhex-5-en-1-one
CID 74078480
2-bromo-1,3,5-triphenylpentane-1,5-dione
CID 13250146
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
(2S)-4-oxo-2,4-diphenylbutanoate
CID 6950858
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365
3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one
CID 122211158
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859
2-methylidene-4,5-diphenylhex-5-enoic acid
CID 22146396
(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one?
The IUPAC name of (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one (CID 101440460) is (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one.
What is the SMILES notation for (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one?
The canonical SMILES for (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one is C=C(c1ccccc1)[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one?
The InChIKey is JICTZJJHKAOWLN-VWNXMTODSA-N. The full InChI is InChI=1S/C24H21NO3/c1-18(19-11-5-2-6-12-19)24(25(27)28)22(20-13-7-3-8-14-20)17-23(26)21-15-9-4-10-16-21/h2-16,22,24H,1,17H2/t22-,24+/m1/s1.
What are the key properties of (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one?
(3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one has a molecular weight of 371.44 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-nitro-1,3,5-triphenylhex-5-en-1-one is sourced from PubChem (CID 101440460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).