ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate

C27H34O3 — CID 153340325

IUPACethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC2=C(c3ccc(CC)cc3)CCC2)c(C)c1C
InChIInChI=1S/C27H34O3/c1-5-21-10-12-23(13-11-21)25-9-7-8-24(25)18-30-26-16-14-22(19(3)20(26)4)15-17-27(28)29-6-2/h10-14,16H,5-9,15,17-18H2,1-4H3
InChIKeyDHYROXAETALWDZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.38
Rot. Bonds9

About ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate

ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate (PubChem CID 153340325) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate
PubChem CID153340325
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Nameethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC2=C(c3ccc(CC)cc3)CCC2)c(C)c1C
InChIInChI=1S/C27H34O3/c1-5-21-10-12-23(13-11-21)25-9-7-8-24(25)18-30-26-16-14-22(19(3)20(26)4)15-17-27(28)29-6-2/h10-14,16H,5-9,15,17-18H2,1-4H3
InChIKeyDHYROXAETALWDZ-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one
CID 139480699
1-ethyl-2,3-dimethyl-4-[(2-phenylcyclohexen-1-yl)methoxy]benzene
CID 162702470
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139480260
3-[5-fluoro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 139480362
3-[5-fluoro-4-[[2-(3-fluoro-4-methylphenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 162702670
3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid
CID 139480331
ethyl 3-(3-ethyl-4-methoxyphenyl)propanoate
CID 58566699
ethyl 3-[2-fluoro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368737
methyl 4-[4-[[(1E)-2-phenylcyclododecen-1-yl]methoxy]phenyl]butanoate
CID 118679821
3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 162702658
3-(4-ethoxy-2,3-dimethylphenyl)propanethioamide
CID 83939838

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate (CID 153340325) is ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate is CCOC(=O)CCc1ccc(OCC2=C(c3ccc(CC)cc3)CCC2)c(C)c1C.
What is the InChIKey of ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate?
The InChIKey is DHYROXAETALWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-5-21-10-12-23(13-11-21)25-9-7-8-24(25)18-30-26-16-14-22(19(3)20(26)4)15-17-27(28)29-6-2/h10-14,16H,5-9,15,17-18H2,1-4H3.
What are the key properties of ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate?
ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate has a molecular weight of 406.57 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate is sourced from PubChem (CID 153340325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).