methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate

C28H30O5 — CID 15392032

IUPACmethyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#CC2(c3ccc(OC)c(OC4CCCC4)c3)CCC(=O)CC2)c1
InChIInChI=1S/C28H30O5/c1-31-25-11-10-22(19-26(25)33-24-8-3-4-9-24)28(16-13-23(29)14-17-28)15-12-20-6-5-7-21(18-20)27(30)32-2/h5-7,10-11,18-19,24H,3-4,8-9,13-14,16-17H2,1-2H3
InChIKeyKKEFHSDGKPYUKL-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.24
Rot. Bonds5

About methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate

methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate (PubChem CID 15392032) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate
PubChem CID15392032
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Namemethyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#CC2(c3ccc(OC)c(OC4CCCC4)c3)CCC(=O)CC2)c1
InChIInChI=1S/C28H30O5/c1-31-25-11-10-22(19-26(25)33-24-8-3-4-9-24)28(16-13-23(29)14-17-28)15-12-20-6-5-7-21(18-20)27(30)32-2/h5-7,10-11,18-19,24H,3-4,8-9,13-14,16-17H2,1-2H3
InChIKeyKKEFHSDGKPYUKL-UHFFFAOYSA-N
XLogP5.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate with MolForge

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Related Compounds

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclohexan-1-one
CID 15392008
3-[1-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxocyclohexyl]prop-2-ynoic acid
CID 15406839
methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylcyclohexene-1-carboxylate
CID 152635732
tert-butyl N-[3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2-phenylethynyl)cyclobutyl]carbamate
CID 20638963
methyl 3-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethyl]benzoate
CID 23222832
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbaldehyde
CID 10495633
3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethenyl]benzonitrile
CID 54485703
4-(3-cyclopentyloxy-4-methoxyphenyl)-4-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethynyl]cyclohexane-1-carboxylic acid
CID 22941618
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclopentane-1-carbonitrile
CID 154535456
methyl 1-amino-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 56978038
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate (CID 15392032) is methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate is COC(=O)c1cccc(C#CC2(c3ccc(OC)c(OC4CCCC4)c3)CCC(=O)CC2)c1.
What is the InChIKey of methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate?
The InChIKey is KKEFHSDGKPYUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5/c1-31-25-11-10-22(19-26(25)33-24-8-3-4-9-24)28(16-13-23(29)14-17-28)15-12-20-6-5-7-21(18-20)27(30)32-2/h5-7,10-11,18-19,24H,3-4,8-9,13-14,16-17H2,1-2H3.
What are the key properties of methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate?
methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate has a molecular weight of 446.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexyl]ethynyl]benzoate is sourced from PubChem (CID 15392032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).