[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate

C40H32F6O6 — CID 101439532

IUPAC[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
SMILESCOc1ccc(-c2ccc([C@@H](CC(=O)Oc3ccc(OC(=O)C[C@H](c4ccc(-c5ccc(OC)cc5)cc4)C(F)(F)F)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H32F6O6/c1-49-31-15-11-27(12-16-31)25-3-7-29(8-4-25)35(39(41,42)43)23-37(47)51-33-19-21-34(22-20-33)52-38(48)24-36(40(44,45)46)30-9-5-26(6-10-30)28-13-17-32(50-2)18-14-28/h3-22,35-36H,23-24H2,1-2H3/t35-,36-/m1/s1
InChIKeyJUCLPMISCLKQTE-LQFQNGICSA-N
MW722.68 g/mol
LogP10.32
Rot. Bonds12

About [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate

[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate (PubChem CID 101439532) has the molecular formula C40H32F6O6 and a molecular weight of 722.68 g/mol. Its IUPAC name is [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate.

Molecular Properties

Compound Name[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
PubChem CID101439532
Molecular FormulaC40H32F6O6
Molecular Weight722.68 g/mol
Exact Mass722.21
IUPAC Name[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
SMILESCOc1ccc(-c2ccc([C@@H](CC(=O)Oc3ccc(OC(=O)C[C@H](c4ccc(-c5ccc(OC)cc5)cc4)C(F)(F)F)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H32F6O6/c1-49-31-15-11-27(12-16-31)25-3-7-29(8-4-25)35(39(41,42)43)23-37(47)51-33-19-21-34(22-20-33)52-38(48)24-36(40(44,45)46)30-9-5-26(6-10-30)28-13-17-32(50-2)18-14-28/h3-22,35-36H,23-24H2,1-2H3/t35-,36-/m1/s1
InChIKeyJUCLPMISCLKQTE-LQFQNGICSA-N
XLogP10.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.68
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate with MolForge

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Related Compounds

(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate
CID 20603306
bis(4-methoxyphenyl) propanedioate
CID 12000137
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
CID 88814204
CID 88814204
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
(4-methoxyphenyl) 4,4,4-trifluoro-2-iodobutanoate
CID 141312827
prop-2-enyl 3,3,3-trifluoro-2-(4-methoxyphenyl)propanoate
CID 71473221
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
bis(4-methoxyphenyl) octanedioate
CID 89115465
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate?
The IUPAC name of [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate (CID 101439532) is [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate.
What is the SMILES notation for [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate?
The canonical SMILES for [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate is COc1ccc(-c2ccc([C@@H](CC(=O)Oc3ccc(OC(=O)C[C@H](c4ccc(-c5ccc(OC)cc5)cc4)C(F)(F)F)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate?
The InChIKey is JUCLPMISCLKQTE-LQFQNGICSA-N. The full InChI is InChI=1S/C40H32F6O6/c1-49-31-15-11-27(12-16-31)25-3-7-29(8-4-25)35(39(41,42)43)23-37(47)51-33-19-21-34(22-20-33)52-38(48)24-36(40(44,45)46)30-9-5-26(6-10-30)28-13-17-32(50-2)18-14-28/h3-22,35-36H,23-24H2,1-2H3/t35-,36-/m1/s1.
What are the key properties of [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate?
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate has a molecular weight of 722.68 g/mol, XLogP of 10.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate is sourced from PubChem (CID 101439532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).