[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C17H19NO6 — CID 7560543

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H19NO6/c1-2-3-16(20)18-13-6-4-12(5-7-13)14(19)10-24-17(21)15-11-22-8-9-23-15/h4-7,11H,2-3,8-10H2,1H3,(H,18,20)
InChIKeyYSKYLKBTFJIXMV-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.04
Rot. Bonds7

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7560543) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7560543
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1
InChIInChI=1S/C17H19NO6/c1-2-3-16(20)18-13-6-4-12(5-7-13)14(19)10-24-17(21)15-11-22-8-9-23-15/h4-7,11H,2-3,8-10H2,1H3,(H,18,20)
InChIKeyYSKYLKBTFJIXMV-UHFFFAOYSA-N
XLogP2.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7560543) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is CCCC(=O)Nc1ccc(C(=O)COC(=O)C2=COCCO2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is YSKYLKBTFJIXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6/c1-2-3-16(20)18-13-6-4-12(5-7-13)14(19)10-24-17(21)15-11-22-8-9-23-15/h4-7,11H,2-3,8-10H2,1H3,(H,18,20).
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.04, 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-dioxine-5-carboxylate is sourced from PubChem (CID 7560543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).