2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane

C29H27F7O — CID 164546234

IUPAC2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane
SMILESCCC.Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(C4C=CCCC4F)cc3)cc2F)cc1F
InChIInChI=1S/C26H19F7O.C3H8/c1-14-21(28)12-18(13-22(14)29)34-26(32,33)25-23(30)10-17(11-24(25)31)15-6-8-16(9-7-15)19-4-2-3-5-20(19)27;1-3-2/h2,4,6-13,19-20H,3,5H2,1H3;3H2,1-2H3
InChIKeyRMQZYTMCWKDTTE-UHFFFAOYSA-N
MW524.52 g/mol
LogP9.53
Rot. Bonds5

About 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane

2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane (PubChem CID 164546234) has the molecular formula C29H27F7O and a molecular weight of 524.52 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane
PubChem CID164546234
Molecular FormulaC29H27F7O
Molecular Weight524.52 g/mol
Exact Mass524.20
IUPAC Name2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane
SMILESCCC.Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(C4C=CCCC4F)cc3)cc2F)cc1F
InChIInChI=1S/C26H19F7O.C3H8/c1-14-21(28)12-18(13-22(14)29)34-26(32,33)25-23(30)10-17(11-24(25)31)15-6-8-16(9-7-15)19-4-2-3-5-20(19)27;1-3-2/h2,4,6-13,19-20H,3,5H2,1H3;3H2,1-2H3
InChIKeyRMQZYTMCWKDTTE-UHFFFAOYSA-N
XLogP9.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-5-ethyl-1,3-dioxane
CID 158597486
[4-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]cyclohexyl]methylsilane
CID 123233909
5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene
CID 159752884
2-butyl-5-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]-2,3-dihydro-1H-indene
CID 134429338
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene;1-(4-ethenylcyclohexyl)-4-methylbenzene
CID 144658294
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331
5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 145464275

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane?
The IUPAC name of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane (CID 164546234) is 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane.
What is the SMILES notation for 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane?
The canonical SMILES for 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane is CCC.Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(C4C=CCCC4F)cc3)cc2F)cc1F.
What is the InChIKey of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane?
The InChIKey is RMQZYTMCWKDTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F7O.C3H8/c1-14-21(28)12-18(13-22(14)29)34-26(32,33)25-23(30)10-17(11-24(25)31)15-6-8-16(9-7-15)19-4-2-3-5-20(19)27;1-3-2/h2,4,6-13,19-20H,3,5H2,1H3;3H2,1-2H3.
What are the key properties of 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane?
2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane has a molecular weight of 524.52 g/mol, XLogP of 9.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluoro-5-[4-(6-fluorocyclohex-2-en-1-yl)phenyl]benzene;propane is sourced from PubChem (CID 164546234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).