3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one

C26H28O3 — CID 15392008

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
SMILESCOc1ccc(C2(C#Cc3ccccc3)CCCC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C26H28O3/c1-28-24-14-13-21(18-25(24)29-23-11-5-6-12-23)26(16-7-10-22(27)19-26)17-15-20-8-3-2-4-9-20/h2-4,8-9,13-14,18,23H,5-7,10-12,16,19H2,1H3
InChIKeyQGAHFCJZGLRJCJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.45
Rot. Bonds4

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one (PubChem CID 15392008) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
PubChem CID15392008
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
SMILESCOc1ccc(C2(C#Cc3ccccc3)CCCC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C26H28O3/c1-28-24-14-13-21(18-25(24)29-23-11-5-6-12-23)26(16-7-10-22(27)19-26)17-15-20-8-3-2-4-9-20/h2-4,8-9,13-14,18,23H,5-7,10-12,16,19H2,1H3
InChIKeyQGAHFCJZGLRJCJ-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid
CID 15406839
methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate
CID 15392032
tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate
CID 20638963
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid
CID 22941618
3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile
CID 54485703
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-4-oxocyclohexane-1-carbonitrile;N,N-dimethylmethanamine
CID 142862995
4-(2-cyanoethyl)-1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 173301626
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-methoxycyclohex-3-ene-1-carbonitrile
CID 15293880

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one (CID 15392008) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one is COc1ccc(C2(C#Cc3ccccc3)CCCC(=O)C2)cc1OC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one?
The InChIKey is QGAHFCJZGLRJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-28-24-14-13-21(18-25(24)29-23-11-5-6-12-23)26(16-7-10-22(27)19-26)17-15-20-8-3-2-4-9-20/h2-4,8-9,13-14,18,23H,5-7,10-12,16,19H2,1H3.
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one?
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one has a molecular weight of 388.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one is sourced from PubChem (CID 15392008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).