5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane

C36H48F2O2 — CID 91577408

IUPAC5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
SMILESCC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)cc4)CO3)CC2)CC1
InChIInChI=1S/C36H48F2O2/c1-3-5-6-7-25-8-10-26(11-9-25)27-14-18-30(19-15-27)33-22-20-31(24-40-33)28-12-16-29(17-13-28)32-21-23-34(39-4-2)36(38)35(32)37/h3,5,12-13,16-17,21,23,25-27,30-31,33H,4,6-11,14-15,18-20,22,24H2,1-2H3
InChIKeyVKMWQTKRUNTJFA-UHFFFAOYSA-N
MW550.77 g/mol
LogP10.26
Rot. Bonds9

About 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane

5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane (PubChem CID 91577408) has the molecular formula C36H48F2O2 and a molecular weight of 550.77 g/mol. Its IUPAC name is 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
PubChem CID91577408
Molecular FormulaC36H48F2O2
Molecular Weight550.77 g/mol
Exact Mass550.36
IUPAC Name5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
SMILESCC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)cc4)CO3)CC2)CC1
InChIInChI=1S/C36H48F2O2/c1-3-5-6-7-25-8-10-26(11-9-25)27-14-18-30(19-15-27)33-22-20-31(24-40-33)28-12-16-29(17-13-28)32-21-23-34(39-4-2)36(38)35(32)37/h3,5,12-13,16-17,21,23,25-27,30-31,33H,4,6-11,14-15,18-20,22,24H2,1-2H3
InChIKeyVKMWQTKRUNTJFA-UHFFFAOYSA-N
XLogP10.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 510.26
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

5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021374
2-(4-but-3-enylcyclohexyl)-5-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]oxane
CID 58021384
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]cyclohexyl]-2-pent-3-enyloxane
CID 91216721
1-[4-[2,3-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 67730875
1-ethoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]benzene
CID 67738001
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91102344
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]cyclohexyl]cyclohexyl]-2-pent-3-enyloxane
CID 90890363
2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021203
5-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-2-(4-pent-3-enylcyclohexyl)oxane
CID 91311432
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[(E)-prop-1-enyl]oxane
CID 58021282
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-prop-1-enyloxane
CID 91109331
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane (CID 91577408) is 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane is CC=CCCC1CCC(C2CCC(C3CCC(c4ccc(-c5ccc(OCC)c(F)c5F)cc4)CO3)CC2)CC1.
What is the InChIKey of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
The InChIKey is VKMWQTKRUNTJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2O2/c1-3-5-6-7-25-8-10-26(11-9-25)27-14-18-30(19-15-27)33-22-20-31(24-40-33)28-12-16-29(17-13-28)32-21-23-34(39-4-2)36(38)35(32)37/h3,5,12-13,16-17,21,23,25-27,30-31,33H,4,6-11,14-15,18-20,22,24H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane has a molecular weight of 550.77 g/mol, XLogP of 10.26, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 91577408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).