2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone

C22H25NO5 — CID 22344956

IUPAC2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone
SMILESCOc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C)cc1C(=O)CC1CCCC1
InChIInChI=1S/C22H25NO5/c1-14-10-17(23(25)26)11-15(2)22(14)28-18-8-9-21(27-3)19(13-18)20(24)12-16-6-4-5-7-16/h8-11,13,16H,4-7,12H2,1-3H3
InChIKeyCHLKIJSZCPRCRL-UHFFFAOYSA-N
MW383.44 g/mol
LogP5.78
Rot. Bonds7

About 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone

2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone (PubChem CID 22344956) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone
PubChem CID22344956
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone
SMILESCOc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C)cc1C(=O)CC1CCCC1
InChIInChI=1S/C22H25NO5/c1-14-10-17(23(25)26)11-15(2)22(14)28-18-8-9-21(27-3)19(13-18)20(24)12-16-6-4-5-7-16/h8-11,13,16H,4-7,12H2,1-3H3
InChIKeyCHLKIJSZCPRCRL-UHFFFAOYSA-N
XLogP5.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.44
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-methoxy-3-(4-methylphenyl)phenoxy]-1,3-dimethyl-5-nitrobenzene
CID 102006812
2-cyclobutyl-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 103162387
2-cyclohexyl-1-(4,5-dimethoxy-2-nitrophenyl)ethanone
CID 12630327
1-(2,5-dimethoxyphenyl)-2-piperidin-3-ylethanone
CID 116564241
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
2-cyclopentyl-1-[2-methoxy-3-methyl-5-(4-nitroimidazol-1-yl)phenyl]ethanone
CID 167636590
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutylethanone
CID 103162365
ethane;2-methoxy-N-methyl-5-(4-nitrophenoxy)benzamide
CID 91030549

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone (CID 22344956) is 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone is COc1ccc(Oc2c(C)cc([N+](=O)[O-])cc2C)cc1C(=O)CC1CCCC1.
What is the InChIKey of 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone?
The InChIKey is CHLKIJSZCPRCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-10-17(23(25)26)11-15(2)22(14)28-18-8-9-21(27-3)19(13-18)20(24)12-16-6-4-5-7-16/h8-11,13,16H,4-7,12H2,1-3H3.
What are the key properties of 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone?
2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone has a molecular weight of 383.44 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[5-(2,6-dimethyl-4-nitrophenoxy)-2-methoxyphenyl]ethanone is sourced from PubChem (CID 22344956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).