[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone

C23H27NO3 — CID 67733528

IUPAC[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone
SMILESCCCCC1(c2ccccc2C(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C23H27NO3/c1-2-3-15-23(16-7-4-8-17-23)21-10-6-5-9-20(21)22(25)18-11-13-19(14-12-18)24(26)27/h5-6,9-14H,2-4,7-8,15-17H2,1H3
InChIKeyGTGMKLDGPBUMPA-UHFFFAOYSA-N
MW365.47 g/mol
LogP6.22
Rot. Bonds7

About [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone

[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone (PubChem CID 67733528) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone
PubChem CID67733528
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone
SMILESCCCCC1(c2ccccc2C(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1
InChIInChI=1S/C23H27NO3/c1-2-3-15-23(16-7-4-8-17-23)21-10-6-5-9-20(21)22(25)18-11-13-19(14-12-18)24(26)27/h5-6,9-14H,2-4,7-8,15-17H2,1H3
InChIKeyGTGMKLDGPBUMPA-UHFFFAOYSA-N
XLogP6.22
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 56.22
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

2-(1-pentylcyclohexyl)benzoic acid
CID 22401965
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium
CID 175529883
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
4-nitro-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 16601996
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491

Frequently Asked Questions

What is the IUPAC name of [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone (CID 67733528) is [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone is CCCCC1(c2ccccc2C(=O)c2ccc([N+](=O)[O-])cc2)CCCCC1.
What is the InChIKey of [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone?
The InChIKey is GTGMKLDGPBUMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-3-15-23(16-7-4-8-17-23)21-10-6-5-9-20(21)22(25)18-11-13-19(14-12-18)24(26)27/h5-6,9-14H,2-4,7-8,15-17H2,1H3.
What are the key properties of [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone?
[2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone has a molecular weight of 365.47 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-butylcyclohexyl)phenyl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 67733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).