4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene

C26H24F6O3 — CID 21269700

IUPAC4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C26H24F6O3/c1-24(2,19-13-14-22(34-25(27,28)29)23(17-19)35-26(30,31)32)15-7-9-18-8-6-12-21(16-18)33-20-10-4-3-5-11-20/h3-6,8,10-14,16-17H,7,9,15H2,1-2H3
InChIKeyDMHYOPLSIMUIIV-UHFFFAOYSA-N
MW498.46 g/mol
LogP8.58
Rot. Bonds9

About 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene

4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene (PubChem CID 21269700) has the molecular formula C26H24F6O3 and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
PubChem CID21269700
Molecular FormulaC26H24F6O3
Molecular Weight498.46 g/mol
Exact Mass498.16
IUPAC Name4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene
SMILESCC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C26H24F6O3/c1-24(2,19-13-14-22(34-25(27,28)29)23(17-19)35-26(30,31)32)15-7-9-18-8-6-12-21(16-18)33-20-10-4-3-5-11-20/h3-6,8,10-14,16-17H,7,9,15H2,1-2H3
InChIKeyDMHYOPLSIMUIIV-UHFFFAOYSA-N
XLogP8.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
4-[2-methyl-1-[(3-phenoxyphenyl)methylsulfanyl]propan-2-yl]-1,2-bis(trifluoromethoxy)benzene
CID 151960391
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269733
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1-fluoro-4-[3-[4-methyl-4-(3-methylphenyl)pentyl]phenoxy]benzene
CID 21269746
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
3-methyl-3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-6-(3-phenoxyphenyl)hexan-2-one
CID 139767354
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
The IUPAC name of 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene (CID 21269700) is 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
The canonical SMILES for 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene is CC(C)(CCCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
The InChIKey is DMHYOPLSIMUIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6O3/c1-24(2,19-13-14-22(34-25(27,28)29)23(17-19)35-26(30,31)32)15-7-9-18-8-6-12-21(16-18)33-20-10-4-3-5-11-20/h3-6,8,10-14,16-17H,7,9,15H2,1-2H3.
What are the key properties of 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene?
4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene has a molecular weight of 498.46 g/mol, XLogP of 8.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]-1,2-bis(trifluoromethoxy)benzene is sourced from PubChem (CID 21269700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).