[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate

C26H25NO6 — CID 71905011

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C26H25NO6/c1-3-31-22-15-14-19(16-23(22)32-4-2)27-24(28)17-33-26(30)21-13-9-8-12-20(21)25(29)18-10-6-5-7-11-18/h5-16H,3-4,17H2,1-2H3,(H,27,28)
InChIKeyNKOKOBFDXQUROX-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.51
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 71905011) has the molecular formula C26H25NO6 and a molecular weight of 447.49 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID71905011
Molecular FormulaC26H25NO6
Molecular Weight447.49 g/mol
Exact Mass447.17
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC
InChIInChI=1S/C26H25NO6/c1-3-31-22-15-14-19(16-23(22)32-4-2)27-24(28)17-33-26(30)21-13-9-8-12-20(21)25(29)18-10-6-5-7-11-18/h5-16H,3-4,17H2,1-2H3,(H,27,28)
InChIKeyNKOKOBFDXQUROX-UHFFFAOYSA-N
XLogP4.51
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2371288
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(3-ethylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7764296
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 29320674
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2335613
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3-acetylanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607199

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate (CID 71905011) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate is CCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is NKOKOBFDXQUROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO6/c1-3-31-22-15-14-19(16-23(22)32-4-2)27-24(28)17-33-26(30)21-13-9-8-12-20(21)25(29)18-10-6-5-7-11-18/h5-16H,3-4,17H2,1-2H3,(H,27,28).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 447.49 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 71905011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).