5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene

C37H38F6O2 — CID 144502444

IUPAC5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(CCCCCCCc2cc(C)c(-c3ccc(OC(F)(F)F)cc3)c(C)c2)cc(C)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H38F6O2/c1-24-20-28(21-25(2)34(24)30-12-16-32(17-13-30)44-36(38,39)40)10-8-6-5-7-9-11-29-22-26(3)35(27(4)23-29)31-14-18-33(19-15-31)45-37(41,42)43/h12-23H,5-11H2,1-4H3
InChIKeyIBNDXZSWHQEURU-UHFFFAOYSA-N
MW628.70 g/mol
LogP11.79
Rot. Bonds12

About 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene

5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 144502444) has the molecular formula C37H38F6O2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID144502444
Molecular FormulaC37H38F6O2
Molecular Weight628.70 g/mol
Exact Mass628.28
IUPAC Name5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(CCCCCCCc2cc(C)c(-c3ccc(OC(F)(F)F)cc3)c(C)c2)cc(C)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H38F6O2/c1-24-20-28(21-25(2)34(24)30-12-16-32(17-13-30)44-36(38,39)40)10-8-6-5-7-9-11-29-22-26(3)35(27(4)23-29)31-14-18-33(19-15-31)45-37(41,42)43/h12-23H,5-11H2,1-4H3
InChIKeyIBNDXZSWHQEURU-UHFFFAOYSA-N
XLogP11.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 155259554
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
CID 173325900
1-bromo-4-[4-[4-(trifluoromethoxy)phenyl]butyl]benzene
CID 90901718
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855

Frequently Asked Questions

What is the IUPAC name of 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene (CID 144502444) is 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene is Cc1cc(CCCCCCCc2cc(C)c(-c3ccc(OC(F)(F)F)cc3)c(C)c2)cc(C)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is IBNDXZSWHQEURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F6O2/c1-24-20-28(21-25(2)34(24)30-12-16-32(17-13-30)44-36(38,39)40)10-8-6-5-7-9-11-29-22-26(3)35(27(4)23-29)31-14-18-33(19-15-31)45-37(41,42)43/h12-23H,5-11H2,1-4H3.
What are the key properties of 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene?
5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 628.70 g/mol, XLogP of 11.79, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 144502444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).