5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C37H29F7O — CID 142526189

IUPAC5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESFc1ccc(-c2ccc(CCCCCCCOc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2F)cc1F
InChIInChI=1S/C37H29F7O/c38-31-16-11-26(20-34(31)41)29-14-7-23(18-32(29)39)6-4-2-1-3-5-17-45-28-12-8-24(9-13-28)25-10-15-30(33(40)19-25)27-21-35(42)37(44)36(43)22-27/h7-16,18-22H,1-6,17H2
InChIKeyNELYFJCWWGGNIG-UHFFFAOYSA-N
MW622.62 g/mol
LogP11.23
Rot. Bonds12

About 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 142526189) has the molecular formula C37H29F7O and a molecular weight of 622.62 g/mol. Its IUPAC name is 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
PubChem CID142526189
Molecular FormulaC37H29F7O
Molecular Weight622.62 g/mol
Exact Mass622.21
IUPAC Name5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESFc1ccc(-c2ccc(CCCCCCCOc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2F)cc1F
InChIInChI=1S/C37H29F7O/c38-31-16-11-26(20-34(31)41)29-14-7-23(18-32(29)39)6-4-2-1-3-5-17-45-28-12-8-24(9-13-28)25-10-15-30(33(40)19-25)27-21-35(42)37(44)36(43)22-27/h7-16,18-22H,1-6,17H2
InChIKeyNELYFJCWWGGNIG-UHFFFAOYSA-N
XLogP11.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.62
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-difluorophenyl)-4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorobenzene;formaldehyde
CID 142370445
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 102036463
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 134602727
1-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-2-fluoro-4-(2-fluoro-4-pentylphenyl)benzene
CID 59329166
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 142526189) is 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is Fc1ccc(-c2ccc(CCCCCCCOc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2F)cc1F.
What is the InChIKey of 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
The InChIKey is NELYFJCWWGGNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29F7O/c38-31-16-11-26(20-34(31)41)29-14-7-23(18-32(29)39)6-4-2-1-3-5-17-45-28-12-8-24(9-13-28)25-10-15-30(33(40)19-25)27-21-35(42)37(44)36(43)22-27/h7-16,18-22H,1-6,17H2.
What are the key properties of 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?
5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 622.62 g/mol, XLogP of 11.23, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 142526189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).