[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate

C24H29NO7 — CID 4842334

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCCOc2ccc(C(C)=O)cc2)cc1OCC
InChIInChI=1S/C24H29NO7/c1-4-29-21-13-10-19(15-22(21)30-5-2)25-23(27)16-32-24(28)7-6-14-31-20-11-8-18(9-12-20)17(3)26/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,27)
InChIKeyBRZRRRRSKAZECS-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.03
Rot. Bonds13

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

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (PubChem CID 4842334) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
PubChem CID4842334
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCCOc2ccc(C(C)=O)cc2)cc1OCC
InChIInChI=1S/C24H29NO7/c1-4-29-21-13-10-19(15-22(21)30-5-2)25-23(27)16-32-24(28)7-6-14-31-20-11-8-18(9-12-20)17(3)26/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,27)
InChIKeyBRZRRRRSKAZECS-UHFFFAOYSA-N
XLogP4.03
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7903034
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18271731
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-acetamidopropanoate
CID 7197601
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7431944
[2-(4-acetylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606394
N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 18231230
methyl 4-[2-(3,4-diethoxyanilino)-2-oxoethoxy]benzoate
CID 7667527
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31654142

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate (CID 4842334) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is CCOc1ccc(NC(=O)COC(=O)CCCOc2ccc(C(C)=O)cc2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
The InChIKey is BRZRRRRSKAZECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-4-29-21-13-10-19(15-22(21)30-5-2)25-23(27)16-32-24(28)7-6-14-31-20-11-8-18(9-12-20)17(3)26/h8-13,15H,4-7,14,16H2,1-3H3,(H,25,27).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate has a molecular weight of 443.50 g/mol, XLogP of 4.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate is sourced from PubChem (CID 4842334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).