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

C35H40F2O2 — CID 58021175

IUPAC5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)OC2)CC1
InChIInChI=1S/C35H40F2O2/c1-3-5-6-24-7-9-27(10-8-24)30-19-21-32(39-23-30)29-17-13-26(14-18-29)25-11-15-28(16-12-25)31-20-22-33(38-4-2)35(37)34(31)36/h3,11-18,20,22,24,27,30,32H,1,4-10,19,21,23H2,2H3
InChIKeyPYMOFCJAWSMWMI-UHFFFAOYSA-N
MW530.70 g/mol
LogP9.94
Rot. Bonds9

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

5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane (PubChem CID 58021175) has the molecular formula C35H40F2O2 and a molecular weight of 530.70 g/mol. Its IUPAC name is 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane.

Molecular Properties

Compound Name5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
PubChem CID58021175
Molecular FormulaC35H40F2O2
Molecular Weight530.70 g/mol
Exact Mass530.30
IUPAC Name5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane
SMILESC=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)OC2)CC1
InChIInChI=1S/C35H40F2O2/c1-3-5-6-24-7-9-27(10-8-24)30-19-21-32(39-23-30)29-17-13-26(14-18-29)25-11-15-28(16-12-25)31-20-22-33(38-4-2)35(37)34(31)36/h3,11-18,20,22,24,27,30,32H,1,4-10,19,21,23H2,2H3
InChIKeyPYMOFCJAWSMWMI-UHFFFAOYSA-N
XLogP9.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 59.94
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-(2,3-difluoro-4-propoxyphenyl)phenyl]oxane
CID 58021190
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
5-but-3-enyl-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733051
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732420
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67733057
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-3-fluorophenyl]oxane
CID 67732396
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)phenyl]phenyl]phenyl]-5-[(E)-pent-3-enyl]oxane
CID 58021328
1-[4-[4-[(E)-4-(4-but-3-enylcyclohexyl)but-3-enyl]cyclohexyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 118886192
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonoxyphenyl)phenyl]-2,3-difluorophenyl]oxane
CID 67732931
2-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]oxetane
CID 67957771

Frequently Asked Questions

What is the IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
The IUPAC name of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane (CID 58021175) is 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane.
What is the SMILES notation for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
The canonical SMILES for 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane is C=CCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(OCC)c(F)c5F)cc4)cc3)OC2)CC1.
What is the InChIKey of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
The InChIKey is PYMOFCJAWSMWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2O2/c1-3-5-6-24-7-9-27(10-8-24)30-19-21-32(39-23-30)29-17-13-26(14-18-29)25-11-15-28(16-12-25)31-20-22-33(38-4-2)35(37)34(31)36/h3,11-18,20,22,24,27,30,32H,1,4-10,19,21,23H2,2H3.
What are the key properties of 5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane?
5-(4-but-3-enylcyclohexyl)-2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane has a molecular weight of 530.70 g/mol, XLogP of 9.94, 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-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]phenyl]oxane is sourced from PubChem (CID 58021175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).