[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C18H16ClNO6 — CID 4856148

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H16ClNO6/c1-23-13-7-6-11(19)8-12(13)20-17(21)10-25-18(22)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,20,21)
InChIKeyYKCONZVTMUNIKW-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.67
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 4856148) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID4856148
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H16ClNO6/c1-23-13-7-6-11(19)8-12(13)20-17(21)10-25-18(22)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,20,21)
InChIKeyYKCONZVTMUNIKW-UHFFFAOYSA-N
XLogP2.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 4856148) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)C1COc2ccccc2O1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is YKCONZVTMUNIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-23-13-7-6-11(19)8-12(13)20-17(21)10-25-18(22)16-9-24-14-4-2-3-5-15(14)26-16/h2-8,16H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 377.78 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 4856148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).