(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one

C20H17NO3 — CID 101338138

IUPAC(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
SMILESC[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C20H17NO3/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)13-20(22)16-9-11-17(12-10-16)21(23)24/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyWQHNGBWTFQUMKD-CQSZACIVSA-N
MW319.36 g/mol
LogP5.12
Rot. Bonds5

About (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one

(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one (PubChem CID 101338138) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
PubChem CID101338138
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
SMILESC[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C20H17NO3/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)13-20(22)16-9-11-17(12-10-16)21(23)24/h2-12,14H,13H2,1H3/t14-/m1/s1
InChIKeyWQHNGBWTFQUMKD-CQSZACIVSA-N
XLogP5.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.36
LogP ≤ 55.12
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

(3R)-3-naphthalen-1-yl-1-(3,4,5-trihydroxyphenyl)butan-1-one
CID 159548668
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-nitrobenzamide
CID 90497285
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9397574
dinaphthalen-1-ylmethyl (2R)-2-(4-nitrophenoxy)propanoate
CID 166439916
N-[(1R)-1-naphthalen-1-ylethyl]-1-(4-nitrophenyl)methanimine
CID 14974267
N-(1-naphthalen-1-ylethyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24636355
3-[1-hydroxy-3-(4-nitrophenyl)-3-oxopropyl]-1H-quinolin-2-one
CID 71538013
N-(1-naphthalen-1-ylpropyl)-4-nitroaniline
CID 71561876
3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 2828076
(3R)-3-amino-4,4,4-trichloro-1-(4-nitrophenyl)butan-1-one
CID 775030

Frequently Asked Questions

What is the IUPAC name of (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one?
The IUPAC name of (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one (CID 101338138) is (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one?
The canonical SMILES for (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one is C[C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12.
What is the InChIKey of (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one?
The InChIKey is WQHNGBWTFQUMKD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17NO3/c1-14(18-8-4-6-15-5-2-3-7-19(15)18)13-20(22)16-9-11-17(12-10-16)21(23)24/h2-12,14H,13H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one?
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one has a molecular weight of 319.36 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one is sourced from PubChem (CID 101338138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).