[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C21H21NO6 — CID 7560559

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H21NO6/c1-2-3-20(24)22-16-7-4-14(5-8-16)17(23)13-28-21(25)15-6-9-18-19(12-15)27-11-10-26-18/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeyYOXKWKVGIZQABN-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.24
Rot. Bonds7

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7560559) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7560559
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H21NO6/c1-2-3-20(24)22-16-7-4-14(5-8-16)17(23)13-28-21(25)15-6-9-18-19(12-15)27-11-10-26-18/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24)
InChIKeyYOXKWKVGIZQABN-UHFFFAOYSA-N
XLogP3.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-iodobenzoate
CID 46805683
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386942
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7560559) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is YOXKWKVGIZQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-2-3-20(24)22-16-7-4-14(5-8-16)17(23)13-28-21(25)15-6-9-18-19(12-15)27-11-10-26-18/h4-9,12H,2-3,10-11,13H2,1H3,(H,22,24).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 3.24, 7 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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7560559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).