1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene

C33H40F2O — CID 154607279

IUPAC1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C33H40F2O/c1-3-5-6-7-24-8-13-26(14-9-24)28-18-20-29(21-19-28)27-15-10-25(11-16-27)12-17-30-22-23-31(36-4-2)33(35)32(30)34/h10-11,15-16,18-24,26H,3-9,12-14,17H2,1-2H3
InChIKeyQXMANBITNJYOEF-UHFFFAOYSA-N
MW490.68 g/mol
LogP9.67
Rot. Bonds11

About 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene

1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene (PubChem CID 154607279) has the molecular formula C33H40F2O and a molecular weight of 490.68 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
PubChem CID154607279
Molecular FormulaC33H40F2O
Molecular Weight490.68 g/mol
Exact Mass490.30
IUPAC Name1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)c(F)c4F)cc3)cc2)CC1
InChIInChI=1S/C33H40F2O/c1-3-5-6-7-24-8-13-26(14-9-24)28-18-20-29(21-19-28)27-15-10-25(11-16-27)12-17-30-22-23-31(36-4-2)33(35)32(30)34/h10-11,15-16,18-24,26H,3-9,12-14,17H2,1-2H3
InChIKeyQXMANBITNJYOEF-UHFFFAOYSA-N
XLogP9.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 59.67
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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Related Compounds

1-ethoxy-2,3-difluoro-4-[2-[4-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]cyclohexyl]ethyl]benzene
CID 154607414
1-butoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]cyclohexyl]ethyl]benzene
CID 154607428
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene (CID 154607279) is 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(CCc4ccc(OCC)c(F)c4F)cc3)cc2)CC1.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene?
The InChIKey is QXMANBITNJYOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2O/c1-3-5-6-7-24-8-13-26(14-9-24)28-18-20-29(21-19-28)27-15-10-25(11-16-27)12-17-30-22-23-31(36-4-2)33(35)32(30)34/h10-11,15-16,18-24,26H,3-9,12-14,17H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene?
1-ethoxy-2,3-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene has a molecular weight of 490.68 g/mol, XLogP of 9.67, 11 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-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl]benzene is sourced from PubChem (CID 154607279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).