5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane

C31H46F2O2 — CID 91102344

IUPAC5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
SMILESCC=CCCC1CCC(C2CCC(C3CCC(c4ccc(OCCC)c(F)c4F)CO3)CC2)CC1
InChIInChI=1S/C31H46F2O2/c1-3-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28-18-16-26(21-35-28)27-17-19-29(34-20-4-2)31(33)30(27)32/h3,5,17,19,22-26,28H,4,6-16,18,20-21H2,1-2H3
InChIKeyXJWMCMCCXIMSLQ-UHFFFAOYSA-N
MW488.70 g/mol
LogP8.99
Rot. Bonds9

About 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane

5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane (PubChem CID 91102344) has the molecular formula C31H46F2O2 and a molecular weight of 488.70 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
PubChem CID91102344
Molecular FormulaC31H46F2O2
Molecular Weight488.70 g/mol
Exact Mass488.35
IUPAC Name5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
SMILESCC=CCCC1CCC(C2CCC(C3CCC(c4ccc(OCCC)c(F)c4F)CO3)CC2)CC1
InChIInChI=1S/C31H46F2O2/c1-3-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28-18-16-26(21-35-28)27-17-19-29(34-20-4-2)31(33)30(27)32/h3,5,17,19,22-26,28H,4,6-16,18,20-21H2,1-2H3
InChIKeyXJWMCMCCXIMSLQ-UHFFFAOYSA-N
XLogP8.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 58.99
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

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
2-[4-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-[(E)-pent-3-enyl]oxane
CID 58021362
5-but-3-enyl-2-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]oxane
CID 58021228
5-[4-[2-(4-butoxy-2,3-difluorophenyl)ethyl]cyclohexyl]-2-[4-[(E)-pent-3-enyl]cyclohexyl]oxane
CID 154607209
5-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane
CID 91577408
5-but-3-enyl-2-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]oxane
CID 58021257
2-[4-[4-(2,3-difluoro-4-propoxyphenyl)cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 58021450
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
2-[2,3-difluoro-4-[[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]methoxy]phenyl]oxirane
CID 89276327
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
The IUPAC name of 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane (CID 91102344) is 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane.
What is the SMILES notation for 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
The canonical SMILES for 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane is CC=CCCC1CCC(C2CCC(C3CCC(c4ccc(OCCC)c(F)c4F)CO3)CC2)CC1.
What is the InChIKey of 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
The InChIKey is XJWMCMCCXIMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2O2/c1-3-5-6-7-22-8-10-23(11-9-22)24-12-14-25(15-13-24)28-18-16-26(21-35-28)27-17-19-29(34-20-4-2)31(33)30(27)32/h3,5,17,19,22-26,28H,4,6-16,18,20-21H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane?
5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane has a molecular weight of 488.70 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-propoxyphenyl)-2-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]oxane is sourced from PubChem (CID 91102344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).