methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C19H21NO7 — CID 163322346

IUPACmethyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1Nc1cc(OC)c(OC)c(OC)c1)OCCO2
InChIInChI=1S/C19H21NO7/c1-22-16-7-11(8-17(23-2)18(16)24-3)20-13-10-15-14(26-5-6-27-15)9-12(13)19(21)25-4/h7-10,20H,5-6H2,1-4H3
InChIKeyIOKVAMILFXBKPZ-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.01
Rot. Bonds6

About methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 163322346) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID163322346
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namemethyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1Nc1cc(OC)c(OC)c(OC)c1)OCCO2
InChIInChI=1S/C19H21NO7/c1-22-16-7-11(8-17(23-2)18(16)24-3)20-13-10-15-14(26-5-6-27-15)9-12(13)19(21)25-4/h7-10,20H,5-6H2,1-4H3
InChIKeyIOKVAMILFXBKPZ-UHFFFAOYSA-N
XLogP3.01
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 163322346) is methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc2c(cc1Nc1cc(OC)c(OC)c(OC)c1)OCCO2.
What is the InChIKey of methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is IOKVAMILFXBKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-22-16-7-11(8-17(23-2)18(16)24-3)20-13-10-15-14(26-5-6-27-15)9-12(13)19(21)25-4/h7-10,20H,5-6H2,1-4H3.
What are the key properties of methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 163322346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).