2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane

C26H25F3O — CID 90888338

IUPAC2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
SMILESCc1ccc(Cc2c(F)cc(-c3ccc(C4CCC(C)CO4)cc3)cc2F)cc1F
InChIInChI=1S/C26H25F3O/c1-16-3-10-26(30-15-16)20-8-6-19(7-9-20)21-13-24(28)22(25(29)14-21)11-18-5-4-17(2)23(27)12-18/h4-9,12-14,16,26H,3,10-11,15H2,1-2H3
InChIKeyKCENDCKVKJRHHM-UHFFFAOYSA-N
MW410.48 g/mol
LogP7.16
Rot. Bonds4

About 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane

2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane (PubChem CID 90888338) has the molecular formula C26H25F3O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
PubChem CID90888338
Molecular FormulaC26H25F3O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane
SMILESCc1ccc(Cc2c(F)cc(-c3ccc(C4CCC(C)CO4)cc3)cc2F)cc1F
InChIInChI=1S/C26H25F3O/c1-16-3-10-26(30-15-16)20-8-6-19(7-9-20)21-13-24(28)22(25(29)14-21)11-18-5-4-17(2)23(27)12-18/h4-9,12-14,16,26H,3,10-11,15H2,1-2H3
InChIKeyKCENDCKVKJRHHM-UHFFFAOYSA-N
XLogP7.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane?
The IUPAC name of 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane (CID 90888338) is 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane is Cc1ccc(Cc2c(F)cc(-c3ccc(C4CCC(C)CO4)cc3)cc2F)cc1F.
What is the InChIKey of 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane?
The InChIKey is KCENDCKVKJRHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O/c1-16-3-10-26(30-15-16)20-8-6-19(7-9-20)21-13-24(28)22(25(29)14-21)11-18-5-4-17(2)23(27)12-18/h4-9,12-14,16,26H,3,10-11,15H2,1-2H3.
What are the key properties of 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane?
2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane has a molecular weight of 410.48 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-[(3-fluoro-4-methylphenyl)methyl]phenyl]phenyl]-5-methyloxane is sourced from PubChem (CID 90888338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).