methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate

C48H39F5O7 — CID 20603319

IUPACmethyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(c3ccc(OCc4ccc(OC(F)=C(F)F)cc4)cc3)c3ccc(OCc4ccc(O/C(F)=C(/C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H39F5O7/c1-31(49)45(52)59-42-18-6-33(7-19-42)29-57-40-24-14-37(15-25-40)48(2,36-12-22-39(23-13-36)56-28-32-4-10-35(11-5-32)47(54)55-3)38-16-26-41(27-17-38)58-30-34-8-20-43(21-9-34)60-46(53)44(50)51/h4-27H,28-30H2,1-3H3/b45-31-
InChIKeyQKVPNOXFGRLBHG-GGZAYICLSA-N
MW822.82 g/mol
LogP12.49
Rot. Bonds17

About methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate

methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate (PubChem CID 20603319) has the molecular formula C48H39F5O7 and a molecular weight of 822.82 g/mol. Its IUPAC name is methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
PubChem CID20603319
Molecular FormulaC48H39F5O7
Molecular Weight822.82 g/mol
Exact Mass822.26
IUPAC Namemethyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(c3ccc(OCc4ccc(OC(F)=C(F)F)cc4)cc3)c3ccc(OCc4ccc(O/C(F)=C(/C)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H39F5O7/c1-31(49)45(52)59-42-18-6-33(7-19-42)29-57-40-24-14-37(15-25-40)48(2,36-12-22-39(23-13-36)56-28-32-4-10-35(11-5-32)47(54)55-3)38-16-26-41(27-17-38)58-30-34-8-20-43(21-9-34)60-46(53)44(50)51/h4-27H,28-30H2,1-3H3/b45-31-
InChIKeyQKVPNOXFGRLBHG-GGZAYICLSA-N
XLogP12.49
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.82
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
CID 112191
Methylbutylphenyl heptylbiphenylcarboxylate, (2S)-
CID 21118875
[1,1'-Biphenyl]-4-carboxylic acid, 4'-octyl-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118879
(1,1'-Biphenyl)-4-YL 4-methoxybenzoate
CID 922972
4-[(4-Propylphenoxy)carbonyl]phenyl 4-propylbenzoate
CID 3019051
2-Fluoro-4-pentylphenyl 4'-heptyl(1,1'-biphenyl)-4-carboxylate
CID 21185438
(1,1'-Biphenyl)-4-carboxylic acid, 4'-pentyl-, 4-(2-methylbutyl)phenyl ester
CID 20750969
(1,1'-Biphenyl)-4-carboxylic acid, 4'-((2S)-2-methylbutyl)-, 4-((2S)-2-methylbutyl)phenyl ester
CID 21118876
Bis[2-(1,1-dimethylethyl)-6-[[3-(1,1-dimethylethyl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenyl] terephthalate
CID 171598
Ethyl 4-[(4-phenylphenyl)methoxy]benzoate
CID 44522630

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate (CID 20603319) is methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C(C)(c3ccc(OCc4ccc(OC(F)=C(F)F)cc4)cc3)c3ccc(OCc4ccc(O/C(F)=C(/C)F)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The InChIKey is QKVPNOXFGRLBHG-GGZAYICLSA-N. The full InChI is InChI=1S/C48H39F5O7/c1-31(49)45(52)59-42-18-6-33(7-19-42)29-57-40-24-14-37(15-25-40)48(2,36-12-22-39(23-13-36)56-28-32-4-10-35(11-5-32)47(54)55-3)38-16-26-41(27-17-38)58-30-34-8-20-43(21-9-34)60-46(53)44(50)51/h4-27H,28-30H2,1-3H3/b45-31-.
What are the key properties of methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate has a molecular weight of 822.82 g/mol, XLogP of 12.49, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[4-[[4-[(E)-1,2-difluoroprop-1-enoxy]phenyl]methoxy]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 20603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).