[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H23NO7 — CID 8782310

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)cc2)cc2c1OCCO2
InChIInChI=1S/C22H23NO7/c1-14(24)23-8-7-15-3-5-16(6-4-15)18(25)13-30-22(26)17-11-19(27-2)21-20(12-17)28-9-10-29-21/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24)
InChIKeyFGLCYUDSODHICS-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.18
Rot. Bonds8

About [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8782310) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8782310
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)cc2)cc2c1OCCO2
InChIInChI=1S/C22H23NO7/c1-14(24)23-8-7-15-3-5-16(6-4-15)18(25)13-30-22(26)17-11-19(27-2)21-20(12-17)28-9-10-29-21/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24)
InChIKeyFGLCYUDSODHICS-UHFFFAOYSA-N
XLogP2.18
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
N-[2-(4-aminophenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119549582
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645695
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066972
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7627988
N-[2-(4-butoxyphenyl)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55752152
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066844
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 46645402
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067200

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8782310) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCC(=O)c2ccc(CCNC(C)=O)cc2)cc2c1OCCO2.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is FGLCYUDSODHICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-14(24)23-8-7-15-3-5-16(6-4-15)18(25)13-30-22(26)17-11-19(27-2)21-20(12-17)28-9-10-29-21/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24).
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8782310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).