(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one

C22H21NO3 — CID 12754751

IUPAC(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one
SMILESCC[C@H]([C@H](CC(=O)c1cccc2ccccc12)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H21NO3/c1-2-21(23(25)26)20(17-9-4-3-5-10-17)15-22(24)19-14-8-12-16-11-6-7-13-18(16)19/h3-14,20-21H,2,15H2,1H3/t20-,21-/m1/s1
InChIKeyVLTNWKOEXVBHIN-NHCUHLMSSA-N
MW347.41 g/mol
LogP5.25
Rot. Bonds7

About (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one

(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one (PubChem CID 12754751) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one.

Molecular Properties

Compound Name(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one
PubChem CID12754751
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one
SMILESCC[C@H]([C@H](CC(=O)c1cccc2ccccc12)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H21NO3/c1-2-21(23(25)26)20(17-9-4-3-5-10-17)15-22(24)19-14-8-12-16-11-6-7-13-18(16)19/h3-14,20-21H,2,15H2,1H3/t20-,21-/m1/s1
InChIKeyVLTNWKOEXVBHIN-NHCUHLMSSA-N
XLogP5.25
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.25
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

3-ethyl-1-naphthalen-1-ylpentan-1-one
CID 82920782
2,4-dimethylpentan-3-yl 4-nitro-3-phenylhexanoate
CID 545685
3-naphthalen-1-yl-3-oxopropanoate
CID 22261669
3-hydroxy-1,3-dinaphthalen-1-ylpropan-1-one
CID 54562084
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120
7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
CID 69457422
methanolate;bis(naphthalene-1-carboxylic acid);titanium(2+)
CID 91869033
2-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylpropan-1-one
CID 174507972
naphthalene-1-carboxylic acid;propanoic acid
CID 161134976
1-naphthalen-1-ylbutane-1,2-dione
CID 139265593
2-(hydroxymethyl)-1-naphthalen-1-ylbutan-1-one
CID 116923135
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one?
The IUPAC name of (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one (CID 12754751) is (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one.
What is the SMILES notation for (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one?
The canonical SMILES for (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one is CC[C@H]([C@H](CC(=O)c1cccc2ccccc12)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one?
The InChIKey is VLTNWKOEXVBHIN-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-21(23(25)26)20(17-9-4-3-5-10-17)15-22(24)19-14-8-12-16-11-6-7-13-18(16)19/h3-14,20-21H,2,15H2,1H3/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one?
(3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one has a molecular weight of 347.41 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-naphthalen-1-yl-4-nitro-3-phenylhexan-1-one is sourced from PubChem (CID 12754751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).