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

C48H38F6O6 — CID 20603318

IUPACmethyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(c3ccc(CCc4ccc(OC(F)=C(F)F)cc4)cc3)c3ccc(OCc4ccc(OC(F)=C(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H38F6O6/c1-48(37-17-25-39(26-18-37)57-29-33-5-13-35(14-6-33)47(55)56-2,36-15-7-31(8-16-36)3-4-32-9-21-41(22-10-32)59-45(53)43(49)50)38-19-27-40(28-20-38)58-30-34-11-23-42(24-12-34)60-46(54)44(51)52/h5-28H,3-4,29-30H2,1-2H3
InChIKeyZPQNTVPNXNMKIX-UHFFFAOYSA-N
MW824.81 g/mol
LogP12.60
Rot. Bonds17

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

methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate (PubChem CID 20603318) has the molecular formula C48H38F6O6 and a molecular weight of 824.81 g/mol. Its IUPAC name is methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
PubChem CID20603318
Molecular FormulaC48H38F6O6
Molecular Weight824.81 g/mol
Exact Mass824.26
IUPAC Namemethyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C(C)(c3ccc(CCc4ccc(OC(F)=C(F)F)cc4)cc3)c3ccc(OCc4ccc(OC(F)=C(F)F)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H38F6O6/c1-48(37-17-25-39(26-18-37)57-29-33-5-13-35(14-6-33)47(55)56-2,36-15-7-31(8-16-36)3-4-32-9-21-41(22-10-32)59-45(53)43(49)50)38-19-27-40(28-20-38)58-30-34-11-23-42(24-12-34)60-46(54)44(51)52/h5-28H,3-4,29-30H2,1-2H3
InChIKeyZPQNTVPNXNMKIX-UHFFFAOYSA-N
XLogP12.60
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.81
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]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-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate (CID 20603318) is methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]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-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C(C)(c3ccc(CCc4ccc(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-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
The InChIKey is ZPQNTVPNXNMKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F6O6/c1-48(37-17-25-39(26-18-37)57-29-33-5-13-35(14-6-33)47(55)56-2,36-15-7-31(8-16-36)3-4-32-9-21-41(22-10-32)59-45(53)43(49)50)38-19-27-40(28-20-38)58-30-34-11-23-42(24-12-34)60-46(54)44(51)52/h5-28H,3-4,29-30H2,1-2H3.
What are the key properties of methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate has a molecular weight of 824.81 g/mol, XLogP of 12.60, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[4-[2-[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-1-[4-[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]phenyl]ethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 20603318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).