1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene

C25H36F2O — CID 10293792

IUPAC1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H36F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3
InChIKeyQENBLVBILYWBTD-UHFFFAOYSA-N
MW390.56 g/mol
LogP7.93
Rot. Bonds8

About 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene

1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 10293792) has the molecular formula C25H36F2O and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID10293792
Molecular FormulaC25H36F2O
Molecular Weight390.56 g/mol
Exact Mass390.27
IUPAC Name1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCCCC1CCC(C2CC=C(c3ccc(OCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H36F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3
InChIKeyQENBLVBILYWBTD-UHFFFAOYSA-N
XLogP7.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene (CID 10293792) is 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is CCCCCC1CCC(C2CC=C(c3ccc(OCC)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is QENBLVBILYWBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(28-4-2)25(27)24(22)26/h14,16-20H,3-13,15H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene?
1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 390.56 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 10293792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).