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

C24H21NO6 — CID 2371288

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H21NO6/c1-29-20-13-12-17(14-21(20)30-2)25-22(26)15-31-24(28)19-11-7-6-10-18(19)23(27)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyWZAMPDMDHKZLCW-UHFFFAOYSA-N
MW419.43 g/mol
LogP3.73
Rot. Bonds8

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2371288) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2371288
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C24H21NO6/c1-29-20-13-12-17(14-21(20)30-2)25-22(26)15-31-24(28)19-11-7-6-10-18(19)23(27)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyWZAMPDMDHKZLCW-UHFFFAOYSA-N
XLogP3.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-(2-benzoylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 7766787
[2-(3-ethylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7764296
[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2335613
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578358
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484633
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate (CID 2371288) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is WZAMPDMDHKZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6/c1-29-20-13-12-17(14-21(20)30-2)25-22(26)15-31-24(28)19-11-7-6-10-18(19)23(27)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,25,26).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 419.43 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 2371288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).