1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene

C30H37F3O3 — CID 89429785

IUPAC1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
SMILESC=CCOc1ccc(C2CCC(COc3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C30H37F3O3/c1-3-17-35-27-15-11-23(18-26(27)31)21-7-5-20(6-8-21)19-36-28-16-14-25(29(32)30(28)33)22-9-12-24(13-10-22)34-4-2/h3,11,14-16,18,20-22,24H,1,4-10,12-13,17,19H2,2H3
InChIKeyMSJXIKWZLZBEGM-UHFFFAOYSA-N
MW502.62 g/mol
LogP8.08
Rot. Bonds10

About 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene

1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene (PubChem CID 89429785) has the molecular formula C30H37F3O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
PubChem CID89429785
Molecular FormulaC30H37F3O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene
SMILESC=CCOc1ccc(C2CCC(COc3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)cc1F
InChIInChI=1S/C30H37F3O3/c1-3-17-35-27-15-11-23(18-26(27)31)21-7-5-20(6-8-21)19-36-28-16-14-25(29(32)30(28)33)22-9-12-24(13-10-22)34-4-2/h3,11,14-16,18,20-22,24H,1,4-10,12-13,17,19H2,2H3
InChIKeyMSJXIKWZLZBEGM-UHFFFAOYSA-N
XLogP8.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene with MolForge

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Related Compounds

1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxycyclohexyl)-2,3-difluorobenzene
CID 89430111
1-[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89429493
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
CID 89430953
4-[[4-(4-but-3-enoxy-2,3-difluorophenyl)cyclohexyl]methoxy]-3-fluorophenol
CID 147479456
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
1-ethoxy-2-fluoro-4-[4-(4-prop-2-enoxycyclohexyl)phenyl]benzene
CID 138459505
1-[4-[(E)-2-(2,3-difluoro-4-prop-2-enoxyphenyl)ethenyl]cyclohexyl]-4-(4-ethoxycyclohexyl)-2,3-difluorobenzene
CID 89430040
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
1-[4-(4-ethoxy-3-fluorophenyl)cyclohexyl]-2,3-difluoro-4-(4-prop-1-enylcyclohexyl)benzene
CID 77469245
4-(4-ethenylcyclohexyl)-1-ethoxy-2-fluorobenzene
CID 71422813

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene?
The IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene (CID 89429785) is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene is C=CCOc1ccc(C2CCC(COc3ccc(C4CCC(OCC)CC4)c(F)c3F)CC2)cc1F.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene?
The InChIKey is MSJXIKWZLZBEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O3/c1-3-17-35-27-15-11-23(18-26(27)31)21-7-5-20(6-8-21)19-36-28-16-14-25(29(32)30(28)33)22-9-12-24(13-10-22)34-4-2/h3,11,14-16,18,20-22,24H,1,4-10,12-13,17,19H2,2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene?
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene has a molecular weight of 502.62 g/mol, XLogP of 8.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[[4-(3-fluoro-4-prop-2-enoxyphenyl)cyclohexyl]methoxy]benzene is sourced from PubChem (CID 89429785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).