1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid

C46H36O10S2 — CID 143687006

IUPAC1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid
SMILESO=C(CC1(C(=O)O)CC(c2ccc(OC(=O)c3cccs3)cc2)C(CC(=O)c2ccccc2)(C(=O)O)CC1c1ccc(OC(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C46H36O10S2/c47-37(31-9-3-1-4-10-31)27-45(43(51)52)25-36(30-17-21-34(22-18-30)56-42(50)40-14-8-24-58-40)46(44(53)54,28-38(48)32-11-5-2-6-12-32)26-35(45)29-15-19-33(20-16-29)55-41(49)39-13-7-23-57-39/h1-24,35-36H,25-28H2,(H,51,52)(H,53,54)
InChIKeyINIJLZCAHLXVHS-UHFFFAOYSA-N
MW812.92 g/mol
LogP9.60
Rot. Bonds14

About 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid

1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid (PubChem CID 143687006) has the molecular formula C46H36O10S2 and a molecular weight of 812.92 g/mol. Its IUPAC name is 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid
PubChem CID143687006
Molecular FormulaC46H36O10S2
Molecular Weight812.92 g/mol
Exact Mass812.17
IUPAC Name1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid
SMILESO=C(CC1(C(=O)O)CC(c2ccc(OC(=O)c3cccs3)cc2)C(CC(=O)c2ccccc2)(C(=O)O)CC1c1ccc(OC(=O)c2cccs2)cc1)c1ccccc1
InChIInChI=1S/C46H36O10S2/c47-37(31-9-3-1-4-10-31)27-45(43(51)52)25-36(30-17-21-34(22-18-30)56-42(50)40-14-8-24-58-40)46(44(53)54,28-38(48)32-11-5-2-6-12-32)26-35(45)29-15-19-33(20-16-29)55-41(49)39-13-7-23-57-39/h1-24,35-36H,25-28H2,(H,51,52)(H,53,54)
InChIKeyINIJLZCAHLXVHS-UHFFFAOYSA-N
XLogP9.60
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid with MolForge

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Related Compounds

[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(4-propanoylphenyl) thiophene-2-carboxylate
CID 811700
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
[2-oxo-2-[4-(thiophene-2-carbonyloxy)phenyl]ethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 11837820
benzoyl thiophene-2-carboxylate
CID 174319053
phenyl thiophene-2-carboperoxoate
CID 91186228
[1,2-diphenyl-2-(thiophene-2-carbonyloxy)ethenyl] thiophene-2-carboxylate
CID 140844707
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979
[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] thiophene-2-carboxylate
CID 3737327
[4-[(Z)-benzenesulfonyliminomethyl]phenyl] thiophene-2-carboxylate
CID 110518798
4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane
CID 145484532
2-phenyl-1-(thiophene-2-carbonylamino)cyclopropane-1-carboxylic acid
CID 84559514

Frequently Asked Questions

What is the IUPAC name of 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid (CID 143687006) is 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid is O=C(CC1(C(=O)O)CC(c2ccc(OC(=O)c3cccs3)cc2)C(CC(=O)c2ccccc2)(C(=O)O)CC1c1ccc(OC(=O)c2cccs2)cc1)c1ccccc1.
What is the InChIKey of 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid?
The InChIKey is INIJLZCAHLXVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36O10S2/c47-37(31-9-3-1-4-10-31)27-45(43(51)52)25-36(30-17-21-34(22-18-30)56-42(50)40-14-8-24-58-40)46(44(53)54,28-38(48)32-11-5-2-6-12-32)26-35(45)29-15-19-33(20-16-29)55-41(49)39-13-7-23-57-39/h1-24,35-36H,25-28H2,(H,51,52)(H,53,54).
What are the key properties of 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid?
1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid has a molecular weight of 812.92 g/mol, XLogP of 9.60, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenacyl-2,5-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 143687006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).