(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one

C20H21NO4 — CID 71422179

IUPAC(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H21NO4/c22-20-12-5-4-11-18(20)19(14-21(23)24)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyQHQWTZDUBUHROT-OALUTQOASA-N
MW339.39 g/mol
LogP4.60
Rot. Bonds6

About (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one

(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one (PubChem CID 71422179) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
PubChem CID71422179
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H21NO4/c22-20-12-5-4-11-18(20)19(14-21(23)24)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1
InChIKeyQHQWTZDUBUHROT-OALUTQOASA-N
XLogP4.60
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.60
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'}

Analyze (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-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

(2S)-2-[(1S)-2-nitro-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohexan-1-one
CID 102267074
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(2S)-2-[(1R)-2-nitro-1-thiophen-2-ylethyl]cyclohexan-1-one
CID 100981524
2-[1-(4-methylphenyl)-2-nitroethyl]cyclopentan-1-one
CID 10444650
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
7-(2-nitro-1-phenylethyl)azepan-2-one
CID 18800729
(2S)-2-[(Z,2S)-3-bromo-1-nitro-4-phenylbut-3-en-2-yl]cyclohexan-1-one
CID 71560885
2-cyclohexyl-2-(3-phenoxyphenyl)ethanamine
CID 83973421

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one (CID 71422179) is (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one is O=C1CCCC[C@H]1[C@@H](C[N+](=O)[O-])c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
The InChIKey is QHQWTZDUBUHROT-OALUTQOASA-N. The full InChI is InChI=1S/C20H21NO4/c22-20-12-5-4-11-18(20)19(14-21(23)24)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18-19H,4-5,11-12,14H2/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one?
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one has a molecular weight of 339.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 71422179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).