4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane

C29H26F6O — CID 162548603

IUPAC4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane
SMILESCOc1ccc(-c2ccc(-c3ccc(C4CCC5CC5CC4)cc3)cc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C29H26F6O/c1-36-25-15-14-24(26(28(30,31)32)27(25)29(33,34)35)21-10-6-19(7-11-21)17-2-4-18(5-3-17)20-8-12-22-16-23(22)13-9-20/h2-7,10-11,14-15,20,22-23H,8-9,12-13,16H2,1H3
InChIKeyMXMFIRBFQQMDLD-UHFFFAOYSA-N
MW504.51 g/mol
LogP9.36
Rot. Bonds4

About 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane

4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane (PubChem CID 162548603) has the molecular formula C29H26F6O and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane.

Molecular Properties

Compound Name4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane
PubChem CID162548603
Molecular FormulaC29H26F6O
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Name4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane
SMILESCOc1ccc(-c2ccc(-c3ccc(C4CCC5CC5CC4)cc3)cc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C29H26F6O/c1-36-25-15-14-24(26(28(30,31)32)27(25)29(33,34)35)21-10-6-19(7-11-21)17-2-4-18(5-3-17)20-8-12-22-16-23(22)13-9-20/h2-7,10-11,14-15,20,22-23H,8-9,12-13,16H2,1H3
InChIKeyMXMFIRBFQQMDLD-UHFFFAOYSA-N
XLogP9.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane with MolForge

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Related Compounds

1-methoxy-4-[4-(4-methylcyclohexyl)phenyl]-2,3-bis(trifluoromethyl)benzene
CID 154519551
1-methoxy-4-(4-methylphenyl)-2,3-bis(trifluoromethyl)benzene
CID 162548604
2-[4-(2,3-difluoro-4-methoxyphenyl)phenyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867083
1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-3-(trifluoromethyl)benzene
CID 143115064
1,3-difluoro-4-[4-(4-methylcyclohexyl)phenyl]-2-(trifluoromethyl)benzene
CID 155471466
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-methoxy-2,3-bis(trifluoromethyl)benzene
CID 20750897
2-[4-(3-fluoro-4-methoxyphenyl)phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384938
[4-methoxy-2,3-bis(trifluoromethyl)phenyl] 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 20750984
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385102
1-[4-(4-but-3-enylcyclohexyl)phenyl]-4-methoxy-2,3-dimethylbenzene
CID 59288380
2-fluoro-1-(3-fluoro-4-methoxyphenyl)-4-[4-(4-methylcyclohexyl)phenyl]benzene;fluoromethane
CID 123561678
5-[4-[4-(4-cyclobutylcyclohexyl)phenyl]phenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 158470893

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane?
The IUPAC name of 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane (CID 162548603) is 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane.
What is the SMILES notation for 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane?
The canonical SMILES for 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane is COc1ccc(-c2ccc(-c3ccc(C4CCC5CC5CC4)cc3)cc2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane?
The InChIKey is MXMFIRBFQQMDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6O/c1-36-25-15-14-24(26(28(30,31)32)27(25)29(33,34)35)21-10-6-19(7-11-21)17-2-4-18(5-3-17)20-8-12-22-16-23(22)13-9-20/h2-7,10-11,14-15,20,22-23H,8-9,12-13,16H2,1H3.
What are the key properties of 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane?
4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane has a molecular weight of 504.51 g/mol, XLogP of 9.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-methoxy-2,3-bis(trifluoromethyl)phenyl]phenyl]phenyl]bicyclo[5.1.0]octane is sourced from PubChem (CID 162548603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).