2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane

C25H31F3O — CID 126764470

IUPAC2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3F)cc2F)OC1
InChIInChI=1S/C25H31F3O/c1-3-5-6-8-17-9-14-23(29-16-17)21-13-11-19(15-22(21)26)20-12-10-18(7-4-2)24(27)25(20)28/h10-13,15,17,23H,3-9,14,16H2,1-2H3
InChIKeyOPUKEPJLBVRPRT-UHFFFAOYSA-N
MW404.52 g/mol
LogP7.77
Rot. Bonds8

About 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane

2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane (PubChem CID 126764470) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
PubChem CID126764470
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3F)cc2F)OC1
InChIInChI=1S/C25H31F3O/c1-3-5-6-8-17-9-14-23(29-16-17)21-13-11-19(15-22(21)26)20-12-10-18(7-4-2)24(27)25(20)28/h10-13,15,17,23H,3-9,14,16H2,1-2H3
InChIKeyOPUKEPJLBVRPRT-UHFFFAOYSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 57.77
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-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
2-[4-(4-ethyl-2,3-difluorophenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764444
2-[4-[4-(2,3-difluoro-4-pentylphenyl)phenyl]-2-fluorophenyl]-5-pentyloxane
CID 67732475
2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-5-ethyloxane
CID 126764455
2-[4-[4-[2,3-difluoro-4-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595
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-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732531
2-[4-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2-fluorophenyl]-5-methyloxane
CID 143773009

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane?
The IUPAC name of 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane (CID 126764470) is 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane?
The canonical SMILES for 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane is CCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3F)cc2F)OC1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane?
The InChIKey is OPUKEPJLBVRPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O/c1-3-5-6-8-17-9-14-23(29-16-17)21-13-11-19(15-22(21)26)20-12-10-18(7-4-2)24(27)25(20)28/h10-13,15,17,23H,3-9,14,16H2,1-2H3.
What are the key properties of 2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane?
2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane has a molecular weight of 404.52 g/mol, XLogP of 7.77, 8 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-propylphenyl)-2-fluorophenyl]-5-pentyloxane is sourced from PubChem (CID 126764470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).