2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one

C21H23NO4 — CID 21245993

IUPAC2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(C[N+](=O)[O-])c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c23-21-9-5-4-8-19(21)20(14-22(24)25)17-10-12-18(13-11-17)26-15-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2
InChIKeyVYWIXVKDSDMSMQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.39
Rot. Bonds7

About 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one

2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one (PubChem CID 21245993) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
PubChem CID21245993
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
SMILESO=C1CCCCC1C(C[N+](=O)[O-])c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c23-21-9-5-4-8-19(21)20(14-22(24)25)17-10-12-18(13-11-17)26-15-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2
InChIKeyVYWIXVKDSDMSMQ-UHFFFAOYSA-N
XLogP4.39
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.39
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)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
CID 102390284
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
2-cycloheptyl-2-(4-phenylmethoxyphenyl)ethanamine
CID 83973210
(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
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
CID 44557188
1-[1-(4-phenylmethoxyphenyl)ethyl]piperidin-4-one
CID 167714155
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one?
The IUPAC name of 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one (CID 21245993) is 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one is O=C1CCCCC1C(C[N+](=O)[O-])c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one?
The InChIKey is VYWIXVKDSDMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-21-9-5-4-8-19(21)20(14-22(24)25)17-10-12-18(13-11-17)26-15-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20H,4-5,8-9,14-15H2.
What are the key properties of 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one?
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one has a molecular weight of 353.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 21245993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).