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

C47H36F6O7 — CID 20603317

IUPACmethyl 4-[[4-[1,1-bis[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(OC(F)=C(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H36F6O7/c1-47(34-11-21-37(22-12-34)56-27-30-3-9-33(10-4-30)46(54)55-2,35-13-23-38(24-14-35)57-28-31-5-17-40(18-6-31)59-44(52)42(48)49)36-15-25-39(26-16-36)58-29-32-7-19-41(20-8-32)60-45(53)43(50)51/h3-26H,27-29H2,1-2H3
InChIKeyMVQZLGNBMBECFD-UHFFFAOYSA-N
MW826.79 g/mol
LogP12.39
Rot. Bonds17

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

methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate (PubChem CID 20603317) has the molecular formula C47H36F6O7 and a molecular weight of 826.79 g/mol. Its IUPAC name is methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
PubChem CID20603317
Molecular FormulaC47H36F6O7
Molecular Weight826.79 g/mol
Exact Mass826.24
IUPAC Namemethyl 4-[[4-[1,1-bis[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(OC(F)=C(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C47H36F6O7/c1-47(34-11-21-37(22-12-34)56-27-30-3-9-33(10-4-30)46(54)55-2,35-13-23-38(24-14-35)57-28-31-5-17-40(18-6-31)59-44(52)42(48)49)36-15-25-39(26-16-36)58-29-32-7-19-41(20-8-32)60-45(53)43(50)51/h3-26H,27-29H2,1-2H3
InChIKeyMVQZLGNBMBECFD-UHFFFAOYSA-N
XLogP12.39
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.79
LogP ≤ 512.39
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-[1,1-bis[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-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate (CID 20603317) is methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1,1-bis[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(OC(F)=C(F)F)cc4)cc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The InChIKey is MVQZLGNBMBECFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F6O7/c1-47(34-11-21-37(22-12-34)56-27-30-3-9-33(10-4-30)46(54)55-2,35-13-23-38(24-14-35)57-28-31-5-17-40(18-6-31)59-44(52)42(48)49)36-15-25-39(26-16-36)58-29-32-7-19-41(20-8-32)60-45(53)43(50)51/h3-26H,27-29H2,1-2H3.
What are the key properties of methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate has a molecular weight of 826.79 g/mol, XLogP of 12.39, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1,1-bis[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 20603317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).