[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H14Cl2O6 — CID 9066844

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc2c1OCCO2
InChIInChI=1S/C18H14Cl2O6/c1-23-15-6-10(7-16-17(15)25-5-4-24-16)18(22)26-9-14(21)12-3-2-11(19)8-13(12)20/h2-3,6-8H,4-5,9H2,1H3
InChIKeyFAPAUBDSVQISNQ-UHFFFAOYSA-N
MW397.21 g/mol
LogP3.81
Rot. Bonds5

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 9066844) has the molecular formula C18H14Cl2O6 and a molecular weight of 397.21 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID9066844
Molecular FormulaC18H14Cl2O6
Molecular Weight397.21 g/mol
Exact Mass396.02
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc2c1OCCO2
InChIInChI=1S/C18H14Cl2O6/c1-23-15-6-10(7-16-17(15)25-5-4-24-16)18(22)26-9-14(21)12-3-2-11(19)8-13(12)20/h2-3,6-8H,4-5,9H2,1H3
InChIKeyFAPAUBDSVQISNQ-UHFFFAOYSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782296
2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33419624
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645695
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067158
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067029
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782288
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782310
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8782282
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55385834

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 9066844) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc2c1OCCO2.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is FAPAUBDSVQISNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2O6/c1-23-15-6-10(7-16-17(15)25-5-4-24-16)18(22)26-9-14(21)12-3-2-11(19)8-13(12)20/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 397.21 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 9066844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).