[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H17NO5 — CID 4855940

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C18H17NO5/c1-12-6-8-13(9-7-12)19-17(20)11-23-18(21)16-10-22-14-4-2-3-5-15(14)24-16/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyJCRTYUCNNDUUBG-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.32
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4855940) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4855940
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1
InChIInChI=1S/C18H17NO5/c1-12-6-8-13(9-7-12)19-17(20)11-23-18(21)16-10-22-14-4-2-3-5-15(14)24-16/h2-9,16H,10-11H2,1H3,(H,19,20)
InChIKeyJCRTYUCNNDUUBG-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4855940) is [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)C2COc3ccccc3O2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is JCRTYUCNNDUUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-12-6-8-13(9-7-12)19-17(20)11-23-18(21)16-10-22-14-4-2-3-5-15(14)24-16/h2-9,16H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4855940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).