[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate

C21H24O3 — CID 20746508

IUPAC[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
SMILESCOc1cccc(C2(c3cccc(OC(C)=O)c3)CCCCC2)c1
InChIInChI=1S/C21H24O3/c1-16(22)24-20-11-7-9-18(15-20)21(12-4-3-5-13-21)17-8-6-10-19(14-17)23-2/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyCOCRABUAVSOWAY-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.87
Rot. Bonds4

About [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate

[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate (PubChem CID 20746508) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
PubChem CID20746508
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate
SMILESCOc1cccc(C2(c3cccc(OC(C)=O)c3)CCCCC2)c1
InChIInChI=1S/C21H24O3/c1-16(22)24-20-11-7-9-18(15-20)21(12-4-3-5-13-21)17-8-6-10-19(14-17)23-2/h6-11,14-15H,3-5,12-13H2,1-2H3
InChIKeyCOCRABUAVSOWAY-UHFFFAOYSA-N
XLogP4.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate
CID 22899845
[4-[1-(4-methoxyphenyl)cyclopentyl]phenyl] acetate;tungsten
CID 160932585
[4-[1-(4-methoxyphenyl)cyclobutyl]phenyl] acetate
CID 90310480
[4-[1-[4-[3-[2-[4-(N-[4-[2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 59061621
[4-[1-[4-[3-[(E)-2-[4-(N-[4-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 20582060
1-(3-methoxyphenyl)cyclobutane-1-carbaldehyde
CID 83684685
[4-[1-(4-methoxyphenyl)cyclododecyl]phenyl] 3-acetylbenzoate
CID 153428107
[4-[1-[4-(4-acetyloxybenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-acetyloxybenzoate
CID 142729677
[3-(3-aminoazetidin-3-yl)phenyl] acetate
CID 71742107
[3-(1-acetyl-3-ethylazepan-3-yl)phenyl] acetate
CID 154272613
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922

Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate?
The IUPAC name of [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate (CID 20746508) is [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate.
What is the SMILES notation for [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate?
The canonical SMILES for [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate is COc1cccc(C2(c3cccc(OC(C)=O)c3)CCCCC2)c1.
What is the InChIKey of [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate?
The InChIKey is COCRABUAVSOWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-16(22)24-20-11-7-9-18(15-20)21(12-4-3-5-13-21)17-8-6-10-19(14-17)23-2/h6-11,14-15H,3-5,12-13H2,1-2H3.
What are the key properties of [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate?
[3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate has a molecular weight of 324.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-methoxyphenyl)cyclohexyl]phenyl] acetate is sourced from PubChem (CID 20746508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).