[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

C21H25NO7 — CID 7487592

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2OC)cc1OCC
InChIInChI=1S/C21H25NO7/c1-5-27-18-9-7-14(11-19(18)28-6-2)22-20(23)13-29-21(24)16-12-15(25-3)8-10-17(16)26-4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyVKZIQSKBEWMSEL-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.30
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (PubChem CID 7487592) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
PubChem CID7487592
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2OC)cc1OCC
InChIInChI=1S/C21H25NO7/c1-5-27-18-9-7-14(11-19(18)28-6-2)22-20(23)13-29-21(24)16-12-15(25-3)8-10-17(16)26-4/h7-12H,5-6,13H2,1-4H3,(H,22,23)
InChIKeyVKZIQSKBEWMSEL-UHFFFAOYSA-N
XLogP3.30
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
N-(3,4-diethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 7751784
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561072
2-(2-acetyl-5-methoxyphenoxy)-N-(3,4-diethoxyphenyl)acetamide
CID 7688310
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705523
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586962
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561154

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate (CID 7487592) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate is CCOc1ccc(NC(=O)COC(=O)c2cc(OC)ccc2OC)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
The InChIKey is VKZIQSKBEWMSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7/c1-5-27-18-9-7-14(11-19(18)28-6-2)22-20(23)13-29-21(24)16-12-15(25-3)8-10-17(16)26-4/h7-12H,5-6,13H2,1-4H3,(H,22,23).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate has a molecular weight of 403.43 g/mol, XLogP of 3.30, 10 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] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7487592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).