[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane

C34H44F4O6 — CID 123590007

IUPAC[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane
SMILESC=C(C)C(=O)OCc1ccc(C(F)(F)OC2CCC(OC(F)(F)c3ccc(COC(=O)C(=C)C)cc3)CC2)cc1.CC.CC
InChIInChI=1S/C30H32F4O6.2C2H6/c1-19(2)27(35)37-17-21-5-9-23(10-6-21)29(31,32)39-25-13-15-26(16-14-25)40-30(33,34)24-11-7-22(8-12-24)18-38-28(36)20(3)4;2*1-2/h5-12,25-26H,1,3,13-18H2,2,4H3;2*1-2H3
InChIKeyUQNPLTBODTWIOB-UHFFFAOYSA-N
MW624.71 g/mol
LogP9.12
Rot. Bonds12

About [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane

[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane (PubChem CID 123590007) has the molecular formula C34H44F4O6 and a molecular weight of 624.71 g/mol. Its IUPAC name is [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane.

Molecular Properties

Compound Name[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane
PubChem CID123590007
Molecular FormulaC34H44F4O6
Molecular Weight624.71 g/mol
Exact Mass624.31
IUPAC Name[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane
SMILESC=C(C)C(=O)OCc1ccc(C(F)(F)OC2CCC(OC(F)(F)c3ccc(COC(=O)C(=C)C)cc3)CC2)cc1.CC.CC
InChIInChI=1S/C30H32F4O6.2C2H6/c1-19(2)27(35)37-17-21-5-9-23(10-6-21)29(31,32)39-25-13-15-26(16-14-25)40-30(33,34)24-11-7-22(8-12-24)18-38-28(36)20(3)4;2*1-2/h5-12,25-26H,1,3,13-18H2,2,4H3;2*1-2H3
InChIKeyUQNPLTBODTWIOB-UHFFFAOYSA-N
XLogP9.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-2,3-dihydropyran-6-one
CID 16725263
[(Z)-6,6,6-trifluoro-1,4-diphenylhex-3-enyl] 2,2,2-trifluoroacetate
CID 177930198
4-(Trifluoromethyl)benzyl 2-methylprop-2-enoate
CID 54188278
Fumaric acid, 1-phenylprop-1-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91715033
Succinic acid, di(1-(2,6-difluorophenyl)ethyl) ester
CID 91722663
Succinic acid, hexyl 4-trifluoromethylbenzyl ester
CID 91723180
Succinic acid, heptyl 4-trifluoromethylbenzyl ester
CID 91723190
Succinic acid, 4-trifluoromethylbenzyl undecyl ester
CID 91723192
Succinic acid, dodecyl 4-trifluoromethylbenzyl ester
CID 91723193
Succinic acid, tridecyl 4-trifluoromethylbenzyl ester
CID 91723194
Succinic acid, di(1-phenyl-2,2,2-trifluoroethyl) ester
CID 91723198
Succinic acid, butyl 4-trifluoromethylbenzyl ester
CID 91723204

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane?
The IUPAC name of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane (CID 123590007) is [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane.
What is the SMILES notation for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane?
The canonical SMILES for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane is C=C(C)C(=O)OCc1ccc(C(F)(F)OC2CCC(OC(F)(F)c3ccc(COC(=O)C(=C)C)cc3)CC2)cc1.CC.CC.
What is the InChIKey of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane?
The InChIKey is UQNPLTBODTWIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4O6.2C2H6/c1-19(2)27(35)37-17-21-5-9-23(10-6-21)29(31,32)39-25-13-15-26(16-14-25)40-30(33,34)24-11-7-22(8-12-24)18-38-28(36)20(3)4;2*1-2/h5-12,25-26H,1,3,13-18H2,2,4H3;2*1-2H3.
What are the key properties of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane?
[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane has a molecular weight of 624.71 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]cyclohexyl]oxy-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate;ethane is sourced from PubChem (CID 123590007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).