1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene

C29H30F2O2 — CID 154607241

IUPAC1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(COc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C29H30F2O2/c1-3-20-5-7-21(8-6-20)19-33-25-15-13-23(14-16-25)22-9-11-24(12-10-22)26-17-18-27(32-4-2)29(31)28(26)30/h3,9-18,20-21H,1,4-8,19H2,2H3
InChIKeyXDFQUPOSWPQAMS-UHFFFAOYSA-N
MW448.55 g/mol
LogP8.07
Rot. Bonds8

About 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene

1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (PubChem CID 154607241) has the molecular formula C29H30F2O2 and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
PubChem CID154607241
Molecular FormulaC29H30F2O2
Molecular Weight448.55 g/mol
Exact Mass448.22
IUPAC Name1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
SMILESC=CC1CCC(COc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C29H30F2O2/c1-3-20-5-7-21(8-6-20)19-33-25-15-13-23(14-16-25)22-9-11-24(12-10-22)26-17-18-27(32-4-2)29(31)28(26)30/h3,9-18,20-21H,1,4-8,19H2,2H3
InChIKeyXDFQUPOSWPQAMS-UHFFFAOYSA-N
XLogP8.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090
1-ethoxy-4-[4-[[4-(4-ethoxyphenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89430115
1-[4-[4-(4-ethenylcyclohexyl)-3-fluorophenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730326
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89429595
5-(4-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
1-[4-(4-ethenylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358545
5-ethenyl-2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]-2,3-difluorophenyl]oxane
CID 58535777
1-[4-[(4-but-3-enoxy-2-fluorophenoxy)methyl]cyclohexyl]-4-(4-ethoxyphenyl)-2,3-difluorobenzene
CID 89431099
5-ethenyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]-1,3-dioxane
CID 67735388
1-[[4-(4-but-3-enoxy-3-fluorophenyl)cyclohexyl]methoxy]-4-(4-butoxyphenyl)-2,3-difluorobenzene
CID 89429614
disodium;(4-ethenylcyclohexyl)methanol;1-[(4-ethenylcyclohexyl)methoxy]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene;1-ethenyl-4-(iodomethyl)cyclohexane;hydride;oxido formate
CID 157405006
2,3-difluoro-1-prop-1-enoxy-4-[4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]benzene
CID 123181388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene (CID 154607241) is 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is C=CC1CCC(COc2ccc(-c3ccc(-c4ccc(OCC)c(F)c4F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
The InChIKey is XDFQUPOSWPQAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2O2/c1-3-20-5-7-21(8-6-20)19-33-25-15-13-23(14-16-25)22-9-11-24(12-10-22)26-17-18-27(32-4-2)29(31)28(26)30/h3,9-18,20-21H,1,4-8,19H2,2H3.
What are the key properties of 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene?
1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene has a molecular weight of 448.55 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-ethenylcyclohexyl)methoxy]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 154607241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).