2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene

C35H42F2O — CID 59489020

IUPAC2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene
SMILESCCCC1CC=C(c2cc(C)c(-c3cc(C)c(C(F)(F)Oc4cc(C)c(C)c(C)c4)c(C)c3)c(C)c2)CC1
InChIInChI=1S/C35H42F2O/c1-9-10-28-11-13-29(14-12-28)30-15-23(4)33(24(5)16-30)31-17-25(6)34(26(7)18-31)35(36,37)38-32-19-21(2)27(8)22(3)20-32/h13,15-20,28H,9-12,14H2,1-8H3
InChIKeyCOSJFNMSHVHCIP-UHFFFAOYSA-N
MW516.72 g/mol
LogP10.62
Rot. Bonds7

About 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene

2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene (PubChem CID 59489020) has the molecular formula C35H42F2O and a molecular weight of 516.72 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene
PubChem CID59489020
Molecular FormulaC35H42F2O
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene
SMILESCCCC1CC=C(c2cc(C)c(-c3cc(C)c(C(F)(F)Oc4cc(C)c(C)c(C)c4)c(C)c3)c(C)c2)CC1
InChIInChI=1S/C35H42F2O/c1-9-10-28-11-13-29(14-12-28)30-15-23(4)33(24(5)16-30)31-17-25(6)34(26(7)18-31)35(36,37)38-32-19-21(2)27(8)22(3)20-32/h13,15-20,28H,9-12,14H2,1-8H3
InChIKeyCOSJFNMSHVHCIP-UHFFFAOYSA-N
XLogP10.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-propylcyclohexen-1-yl)benzene
CID 118601350
2-[difluoro-[4-(4-propylcyclohexen-1-yl)phenyl]methoxy]-6-ethoxy-1-benzothiophene
CID 140923450
1-pentoxy-4-(4-propylcyclohexen-1-yl)benzene
CID 57220140
2-chloro-5-(4-propylcyclohexen-1-yl)pyridine;[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]boronic acid;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexen-1-yl)pyridine
CID 160978467
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280
2-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-5-[4-(ethoxymethyl)cyclohexen-1-yl]-1,3-difluorobenzene
CID 134222763
2-chloro-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;2-chloro-3-fluoro-5-(3,3,4,4-tetramethylborolan-1-yl)pyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluoro-5-(4-propylcyclohexen-1-yl)pyridine;(4-propylcyclohexen-1-yl) trifluoromethanesulfonate
CID 162180928
1-(4-methylcyclohexyl)-4-(4-propylcyclohexen-1-yl)benzene
CID 20538302
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-1,3-difluoro-5-[(4-methylcyclohexyl)methyl]benzene
CID 21363214
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-bromo-4-[2-[4-(4-propylcyclohexen-1-yl)phenyl]ethynyl]benzene
CID 139673836

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene?
The IUPAC name of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene (CID 59489020) is 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene?
The canonical SMILES for 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene is CCCC1CC=C(c2cc(C)c(-c3cc(C)c(C(F)(F)Oc4cc(C)c(C)c(C)c4)c(C)c3)c(C)c2)CC1.
What is the InChIKey of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene?
The InChIKey is COSJFNMSHVHCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2O/c1-9-10-28-11-13-29(14-12-28)30-15-23(4)33(24(5)16-30)31-17-25(6)34(26(7)18-31)35(36,37)38-32-19-21(2)27(8)22(3)20-32/h13,15-20,28H,9-12,14H2,1-8H3.
What are the key properties of 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene?
2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene has a molecular weight of 516.72 g/mol, XLogP of 10.62, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trimethylphenoxy)methyl]-5-[2,6-dimethyl-4-(4-propylcyclohexen-1-yl)phenyl]-1,3-dimethylbenzene is sourced from PubChem (CID 59489020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).