[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate

C18H17NO5 — CID 2562796

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17NO5/c1-12-3-2-4-13(9-12)18(21)24-11-17(20)19-14-5-6-15-16(10-14)23-8-7-22-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyIJUBSZFXMANDRQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.56
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 2562796) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate
PubChem CID2562796
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H17NO5/c1-12-3-2-4-13(9-12)18(21)24-11-17(20)19-14-5-6-15-16(10-14)23-8-7-22-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20)
InChIKeyIJUBSZFXMANDRQ-UHFFFAOYSA-N
XLogP2.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate (CID 2562796) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is IJUBSZFXMANDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12-3-2-4-13(9-12)18(21)24-11-17(20)19-14-5-6-15-16(10-14)23-8-7-22-15/h2-6,9-10H,7-8,11H2,1H3,(H,19,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 327.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2562796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).