[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H16ClNO5 — CID 2652292

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(Cl)c1
InChIInChI=1S/C15H16ClNO5/c1-9-5-10(2)14(11(16)6-9)17-13(18)8-22-15(19)12-7-20-3-4-21-12/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyQIEVGMVGVVCFGH-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.33
Rot. Bonds4

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2652292) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2652292
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(Cl)c1
InChIInChI=1S/C15H16ClNO5/c1-9-5-10(2)14(11(16)6-9)17-13(18)8-22-15(19)12-7-20-3-4-21-12/h5-7H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyQIEVGMVGVVCFGH-UHFFFAOYSA-N
XLogP2.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019219
[2-[2-Chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2357003
[2-[2,6-Di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 3557005
[2-Oxo-2-(2,4,6-trimethylanilino)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2584125
methyl (E)-3-(2-acetamido-3-chloro-5-methylphenyl)prop-2-enoate
CID 16037240
[2-[4-Chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2344881
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355469
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764538
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779878
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825624
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880625
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880720

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2652292) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)C2=COCCO2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is QIEVGMVGVVCFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5/c1-9-5-10(2)14(11(16)6-9)17-13(18)8-22-15(19)12-7-20-3-4-21-12/h5-7H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 325.75 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2652292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).