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

C24H29F3O — CID 126764454

IUPAC5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
SMILESCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3F)cc2F)OC1
InChIInChI=1S/C24H29F3O/c1-3-5-7-16-8-13-22(28-15-16)20-12-10-18(14-21(20)25)19-11-9-17(6-4-2)23(26)24(19)27/h9-12,14,16,22H,3-8,13,15H2,1-2H3
InChIKeyPNZWVOVLRGZKRO-UHFFFAOYSA-N
MW390.49 g/mol
LogP7.38
Rot. Bonds7

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

5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane (PubChem CID 126764454) has the molecular formula C24H29F3O and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane.

Molecular Properties

Compound Name5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
PubChem CID126764454
Molecular FormulaC24H29F3O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
SMILESCCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3F)cc2F)OC1
InChIInChI=1S/C24H29F3O/c1-3-5-7-16-8-13-22(28-15-16)20-12-10-18(14-21(20)25)19-11-9-17(6-4-2)23(26)24(19)27/h9-12,14,16,22H,3-8,13,15H2,1-2H3
InChIKeyPNZWVOVLRGZKRO-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

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Related Compounds

2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]-5-pentyloxane
CID 126764470
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-[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-[(Z)-hex-4-enyl]phenyl]phenyl]-2-fluorophenyl]-5-heptyloxane
CID 67732692
2-[4-(4-butyl-3-fluorophenyl)-2,3-difluorophenyl]-5-ethyloxane
CID 126765240
2-[4-(4-butyl-2,3-difluorophenyl)-2-fluorophenyl]-5-ethoxyoxane
CID 126764492
5-butyl-2-[4-[4-[2,3-difluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]-2,3-difluorophenyl]oxane
CID 67733078
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 67732738

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane?
The IUPAC name of 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane (CID 126764454) is 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane.
What is the SMILES notation for 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane?
The canonical SMILES for 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane is CCCCC1CCC(c2ccc(-c3ccc(CCC)c(F)c3F)cc2F)OC1.
What is the InChIKey of 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane?
The InChIKey is PNZWVOVLRGZKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O/c1-3-5-7-16-8-13-22(28-15-16)20-12-10-18(14-21(20)25)19-11-9-17(6-4-2)23(26)24(19)27/h9-12,14,16,22H,3-8,13,15H2,1-2H3.
What are the key properties of 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane?
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane 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 5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane is sourced from PubChem (CID 126764454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).