1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene

C30H27F3 — CID 167697950

IUPAC1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(CCCCCc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C30H27F3/c1-21-7-12-26(19-29(21)32)24-13-8-22(9-14-24)5-3-2-4-6-23-10-15-25(16-11-23)27-17-18-28(31)30(33)20-27/h7-20H,2-6H2,1H3
InChIKeyOWMVDVNKNVECOX-UHFFFAOYSA-N
MW444.54 g/mol
LogP8.70
Rot. Bonds8

About 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene

1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene (PubChem CID 167697950) has the molecular formula C30H27F3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
PubChem CID167697950
Molecular FormulaC30H27F3
Molecular Weight444.54 g/mol
Exact Mass444.21
IUPAC Name1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(CCCCCc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C30H27F3/c1-21-7-12-26(19-29(21)32)24-13-8-22(9-14-24)5-3-2-4-6-23-10-15-25(16-11-23)27-17-18-28(31)30(33)20-27/h7-20H,2-6H2,1H3
InChIKeyOWMVDVNKNVECOX-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
1,2-difluoro-4-[4-[(E)-7-fluorohept-6-enyl]phenyl]benzene
CID 19798792
1,2-difluoro-4-[4-(8-fluorooct-7-enyl)phenyl]benzene
CID 54556893
1,2-difluoro-4-[4-(7-fluorohept-6-enyl)phenyl]benzene
CID 54186156
4-[4-[2-(4-ethylphenyl)ethyl]phenyl]-1,2-difluorobenzene
CID 18984130
2-fluoro-1-methyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 22899602
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
2-fluoro-4-(4-heptylphenyl)-1-pentylbenzene
CID 67842495
3-S-[4-(3,4-difluorophenyl)phenyl] 1-S-[4-(3-fluoro-4-methylphenyl)phenyl] propanebis(thioate)
CID 144581621
4-[4-[7-[4-(4-cyano-3-fluorophenyl)phenyl]heptyl]phenyl]-2-fluorobenzonitrile
CID 168820275
1,3-difluoro-5-[4-(7-fluoroheptyl)phenyl]-2-(4-methylphenyl)benzene
CID 20663476

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene (CID 167697950) is 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene is Cc1ccc(-c2ccc(CCCCCc3ccc(-c4ccc(F)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene?
The InChIKey is OWMVDVNKNVECOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3/c1-21-7-12-26(19-29(21)32)24-13-8-22(9-14-24)5-3-2-4-6-23-10-15-25(16-11-23)27-17-18-28(31)30(33)20-27/h7-20H,2-6H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene?
1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene has a molecular weight of 444.54 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[5-[4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene is sourced from PubChem (CID 167697950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).