ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate

C27H34O4 — CID 46202250

IUPACethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H34O4/c1-2-30-26(29)11-7-4-8-20-31-25-18-14-23(15-19-25)27(21-9-5-3-6-10-21)22-12-16-24(28)17-13-22/h12-19,28H,2-11,20H2,1H3
InChIKeyJBNFOKFOZJRZSS-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.66
Rot. Bonds10

About ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate

ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate (PubChem CID 46202250) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
PubChem CID46202250
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Nameethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H34O4/c1-2-30-26(29)11-7-4-8-20-31-25-18-14-23(15-19-25)27(21-9-5-3-6-10-21)22-12-16-24(28)17-13-22/h12-19,28H,2-11,20H2,1H3
InChIKeyJBNFOKFOZJRZSS-UHFFFAOYSA-N
XLogP6.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
4-[cyclohexylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenol
CID 86155740
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 11-[4-[2-(dimethylamino)acetyl]phenoxy]undecanoate
CID 170896043
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-[4-[(1E)-cycloocten-1-yl]phenoxy]butanoate
CID 88822776
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
ethyl 6-[4-(propylaminomethyl)phenoxy]hexanoate
CID 70696698
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate (CID 46202250) is ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1ccc(C(=C2CCCCC2)c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate?
The InChIKey is JBNFOKFOZJRZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-2-30-26(29)11-7-4-8-20-31-25-18-14-23(15-19-25)27(21-9-5-3-6-10-21)22-12-16-24(28)17-13-22/h12-19,28H,2-11,20H2,1H3.
What are the key properties of ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate?
ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate has a molecular weight of 422.57 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[cyclohexylidene-(4-hydroxyphenyl)methyl]phenoxy]hexanoate is sourced from PubChem (CID 46202250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).