2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene

C27H29F3O — CID 58141396

IUPAC2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(COc3ccc(CCC)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C27H29F3O/c1-3-5-6-8-22-14-16-24(27(30)26(22)29)20-11-9-19(10-12-20)18-31-23-15-13-21(7-4-2)25(28)17-23/h9-17H,3-8,18H2,1-2H3
InChIKeyMBYROVNEQFSATR-UHFFFAOYSA-N
MW426.52 g/mol
LogP8.04
Rot. Bonds10

About 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene

2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene (PubChem CID 58141396) has the molecular formula C27H29F3O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
PubChem CID58141396
Molecular FormulaC27H29F3O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(COc3ccc(CCC)c(F)c3)cc2)c(F)c1F
InChIInChI=1S/C27H29F3O/c1-3-5-6-8-22-14-16-24(27(30)26(22)29)20-11-9-19(10-12-20)18-31-23-15-13-21(7-4-2)25(28)17-23/h9-17H,3-8,18H2,1-2H3
InChIKeyMBYROVNEQFSATR-UHFFFAOYSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 58.04
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

2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
2-(2,3-difluoro-4-octylphenyl)-6-octoxynaphthalene
CID 54385992
1-butoxy-2,3-difluoro-4-(4-methylphenyl)benzene;1-butoxy-2,3-difluoro-4-(4-propylphenyl)benzene;2,3-difluoro-1-(4-methylphenyl)-4-pentylbenzene;2,3-difluoro-1-(4-pentylphenyl)-4-propylbenzene;2,3-difluoro-1-pentyl-4-(4-propylphenyl)benzene;2,3-difluoro-1-propyl-4-(4-propylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-pentylphenyl)benzene;1-ethoxy-2,3-difluoro-4-(4-propylphenyl)benzene
CID 158794675
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-pentylbenzene
CID 146536354
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
2,3-difluoro-1-propyl-4-[4-[[4-(4-propylcyclohexyl)phenyl]methoxy]phenyl]benzene
CID 154607212
2-fluoro-4-(methoxymethoxy)-1-pentylbenzene
CID 58719021
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene?
The IUPAC name of 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene (CID 58141396) is 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene is CCCCCc1ccc(-c2ccc(COc3ccc(CCC)c(F)c3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene?
The InChIKey is MBYROVNEQFSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O/c1-3-5-6-8-22-14-16-24(27(30)26(22)29)20-11-9-19(10-12-20)18-31-23-15-13-21(7-4-2)25(28)17-23/h9-17H,3-8,18H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene?
2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene has a molecular weight of 426.52 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[(3-fluoro-4-propylphenoxy)methyl]phenyl]-4-pentylbenzene is sourced from PubChem (CID 58141396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).