bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate

C26H26N2O8 — CID 174440183

IUPACbis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate
SMILESCC(=O)c1ccc(NC(=O)OC(=O)C2CCCCC2C(=O)OC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C26H26N2O8/c1-15(29)17-7-11-19(12-8-17)27-25(33)35-23(31)21-5-3-4-6-22(21)24(32)36-26(34)28-20-13-9-18(10-14-20)16(2)30/h7-14,21-22H,3-6H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyXLRMYNDIMSGYBY-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.75
Rot. Bonds6

About bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate

bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate (PubChem CID 174440183) has the molecular formula C26H26N2O8 and a molecular weight of 494.50 g/mol. Its IUPAC name is bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate
PubChem CID174440183
Molecular FormulaC26H26N2O8
Molecular Weight494.50 g/mol
Exact Mass494.17
IUPAC Namebis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate
SMILESCC(=O)c1ccc(NC(=O)OC(=O)C2CCCCC2C(=O)OC(=O)Nc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C26H26N2O8/c1-15(29)17-7-11-19(12-8-17)27-25(33)35-23(31)21-5-3-4-6-22(21)24(32)36-26(34)28-20-13-9-18(10-14-20)16(2)30/h7-14,21-22H,3-6H2,1-2H3,(H,27,33)(H,28,34)
InChIKeyXLRMYNDIMSGYBY-UHFFFAOYSA-N
XLogP4.75
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate (CID 174440183) is bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate is CC(=O)c1ccc(NC(=O)OC(=O)C2CCCCC2C(=O)OC(=O)Nc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is XLRMYNDIMSGYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O8/c1-15(29)17-7-11-19(12-8-17)27-25(33)35-23(31)21-5-3-4-6-22(21)24(32)36-26(34)28-20-13-9-18(10-14-20)16(2)30/h7-14,21-22H,3-6H2,1-2H3,(H,27,33)(H,28,34).
What are the key properties of bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate?
bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 494.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-acetylphenyl)carbamoyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 174440183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).