[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C22H25NO7 — CID 7433080

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H25NO7/c1-5-6-19(25)23-15-9-7-14(8-10-15)17(24)13-30-22(26)16-11-12-18(27-2)21(29-4)20(16)28-3/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyQABJZVFEAUZUJE-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.49
Rot. Bonds10

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 7433080) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID7433080
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H25NO7/c1-5-6-19(25)23-15-9-7-14(8-10-15)17(24)13-30-22(26)16-11-12-18(27-2)21(29-4)20(16)28-3/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyQABJZVFEAUZUJE-UHFFFAOYSA-N
XLogP3.49
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-methoxybenzoate
CID 7560736
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7488074
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 46805056
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664205
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 2,4,5-trimethoxybenzoate
CID 7394924
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-(4-carbamoylanilino)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596085
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197884
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23990915

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 7433080) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is QABJZVFEAUZUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-5-6-19(25)23-15-9-7-14(8-10-15)17(24)13-30-22(26)16-11-12-18(27-2)21(29-4)20(16)28-3/h7-12H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 415.44 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 7433080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).