2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane

C24H29F3O — CID 126764455

IUPAC2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CC)CO3)c(F)c2)c(F)c1F
InChIInChI=1S/C24H29F3O/c1-3-5-6-7-17-9-11-19(24(27)23(17)26)18-10-12-20(21(25)14-18)22-13-8-16(4-2)15-28-22/h9-12,14,16,22H,3-8,13,15H2,1-2H3
InChIKeyRLNLJUDEEDSGNR-UHFFFAOYSA-N
MW390.49 g/mol
LogP7.38
Rot. Bonds7

About 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane

2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane (PubChem CID 126764455) has the molecular formula C24H29F3O and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
PubChem CID126764455
Molecular FormulaC24H29F3O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CC)CO3)c(F)c2)c(F)c1F
InChIInChI=1S/C24H29F3O/c1-3-5-6-7-17-9-11-19(24(27)23(17)26)18-10-12-20(21(25)14-18)22-13-8-16(4-2)15-28-22/h9-12,14,16,22H,3-8,13,15H2,1-2H3
InChIKeyRLNLJUDEEDSGNR-UHFFFAOYSA-N
XLogP7.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 57.38
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

5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444
2-[4-(4-butyl-2,3-difluorophenyl)-2-fluorophenyl]-5-ethoxyoxane
CID 126764492
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009
5-but-3-enyl-2-[4-[4-(2,3-difluoro-4-nonylphenyl)phenyl]-2-fluorophenyl]oxane
CID 67732658
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732645
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-ethenyloxane
CID 67732561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane (CID 126764455) is 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane is CCCCCc1ccc(-c2ccc(C3CCC(CC)CO3)c(F)c2)c(F)c1F.
What is the InChIKey of 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane?
The InChIKey is RLNLJUDEEDSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O/c1-3-5-6-7-17-9-11-19(24(27)23(17)26)18-10-12-20(21(25)14-18)22-13-8-16(4-2)15-28-22/h9-12,14,16,22H,3-8,13,15H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane?
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane has a molecular weight of 390.49 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane is sourced from PubChem (CID 126764455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).