5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane

C30H38F2O2 — CID 58021190

IUPAC5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)OC2)CC1
InChIInChI=1S/C30H38F2O2/c1-3-5-6-21-7-9-22(10-8-21)25-15-17-27(34-20-25)24-13-11-23(12-14-24)26-16-18-28(33-19-4-2)30(32)29(26)31/h3,11-14,16,18,21-22,25,27H,1,4-10,15,17,19-20H2,2H3
InChIKeySODKNYQUFPIYNB-UHFFFAOYSA-N
MW468.63 g/mol
LogP8.66
Rot. Bonds9

About 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane

5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane (PubChem CID 58021190) has the molecular formula C30H38F2O2 and a molecular weight of 468.63 g/mol. Its IUPAC name is 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane.

Molecular Properties

Compound Name5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
PubChem CID58021190
Molecular FormulaC30H38F2O2
Molecular Weight468.63 g/mol
Exact Mass468.28
IUPAC Name5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)OC2)CC1
InChIInChI=1S/C30H38F2O2/c1-3-5-6-21-7-9-22(10-8-21)25-15-17-27(34-20-25)24-13-11-23(12-14-24)26-16-18-28(33-19-4-2)30(32)29(26)31/h3,11-14,16,18,21-22,25,27H,1,4-10,15,17,19-20H2,2H3
InChIKeySODKNYQUFPIYNB-UHFFFAOYSA-N
XLogP8.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 58.66
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]phenyl]oxane
CID 58021175
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
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-ethenylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
CID 58021231
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorobenzene
CID 67738483
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
5-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]cyclohexyl]-2-ethenyloxane
CID 58021475
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
1-[4-[4-(4-but-3-enylcyclohexyl)-3-fluorophenyl]phenyl]-2,3-difluoro-4-propoxybenzene
CID 67730547

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane?
The IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane (CID 58021190) is 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane.
What is the SMILES notation for 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane?
The canonical SMILES for 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(OCCC)c(F)c4F)cc3)OC2)CC1.
What is the InChIKey of 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane?
The InChIKey is SODKNYQUFPIYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2O2/c1-3-5-6-21-7-9-22(10-8-21)25-15-17-27(34-20-25)24-13-11-23(12-14-24)26-16-18-28(33-19-4-2)30(32)29(26)31/h3,11-14,16,18,21-22,25,27H,1,4-10,15,17,19-20H2,2H3.
What are the key properties of 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane?
5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane has a molecular weight of 468.63 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-but-3-enylcyclohexyl)-2-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane is sourced from PubChem (CID 58021190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).