[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H17NO7 — CID 2583998

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C2=COCCO2)c1
InChIInChI=1S/C15H17NO7/c1-19-10-3-4-12(20-2)11(7-10)16-14(17)9-23-15(18)13-8-21-5-6-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
InChIKeyVSQWYAHDQBQOTF-UHFFFAOYSA-N
MW323.30 g/mol
LogP1.07
Rot. Bonds6

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

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2583998) has the molecular formula C15H17NO7 and a molecular weight of 323.30 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2583998
Molecular FormulaC15H17NO7
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)C2=COCCO2)c1
InChIInChI=1S/C15H17NO7/c1-19-10-3-4-12(20-2)11(7-10)16-14(17)9-23-15(18)13-8-21-5-6-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
InChIKeyVSQWYAHDQBQOTF-UHFFFAOYSA-N
XLogP1.07
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799809
[2-(2,5-dimethoxyanilino)-2-oxoethyl] propanoate
CID 2086138
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2632423
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544216
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501283
N-(2,5-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 676177
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146845
N-(2-methoxy-5-methylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7778280
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353609

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2583998) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)C2=COCCO2)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is VSQWYAHDQBQOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7/c1-19-10-3-4-12(20-2)11(7-10)16-14(17)9-23-15(18)13-8-21-5-6-22-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 323.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2583998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).