[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate

C21H23NO6 — CID 7488074

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H23NO6/c1-4-5-20(24)22-15-8-6-14(7-9-15)18(23)13-28-21(25)17-12-16(26-2)10-11-19(17)27-3/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeySVFQNASDWGBBNO-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.48
Rot. Bonds9

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate (PubChem CID 7488074) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
PubChem CID7488074
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H23NO6/c1-4-5-20(24)22-15-8-6-14(7-9-15)18(23)13-28-21(25)17-12-16(26-2)10-11-19(17)27-3/h6-12H,4-5,13H2,1-3H3,(H,22,24)
InChIKeySVFQNASDWGBBNO-UHFFFAOYSA-N
XLogP3.48
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7433080
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586962
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
CID 7394924
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664205
[2-(3-methoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586721
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate (CID 7488074) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate?
The InChIKey is SVFQNASDWGBBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-4-5-20(24)22-15-8-6-14(7-9-15)18(23)13-28-21(25)17-12-16(26-2)10-11-19(17)27-3/h6-12H,4-5,13H2,1-3H3,(H,22,24).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate is sourced from PubChem (CID 7488074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).