[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H16ClNO6 — CID 2584010

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C15H16ClNO6/c1-9-5-11(12(20-2)6-10(9)16)17-14(18)8-23-15(19)13-7-21-3-4-22-13/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyVDGPDEFHVZCHID-UHFFFAOYSA-N
MW341.75 g/mol
LogP2.03
Rot. Bonds5

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2584010) has the molecular formula C15H16ClNO6 and a molecular weight of 341.75 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2584010
Molecular FormulaC15H16ClNO6
Molecular Weight341.75 g/mol
Exact Mass341.07
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=COCCO1
InChIInChI=1S/C15H16ClNO6/c1-9-5-11(12(20-2)6-10(9)16)17-14(18)8-23-15(19)13-7-21-3-4-22-13/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyVDGPDEFHVZCHID-UHFFFAOYSA-N
XLogP2.03
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2584010) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1=COCCO1.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is VDGPDEFHVZCHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO6/c1-9-5-11(12(20-2)6-10(9)16)17-14(18)8-23-15(19)13-7-21-3-4-22-13/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 341.75 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2584010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).