7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C18H19NO6 — CID 71069129

IUPAC7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOc1cc(-c2cc3c(c(C(N)=O)c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C18H19NO6/c1-21-13-7-11(8-14(22-2)17(13)23-3)10-6-12(18(19)20)16-15(9-10)24-4-5-25-16/h6-9H,4-5H2,1-3H3,(H2,19,20)
InChIKeyXITJZVZQSLSPJD-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.25
Rot. Bonds5

About 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 71069129) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID71069129
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOc1cc(-c2cc3c(c(C(N)=O)c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C18H19NO6/c1-21-13-7-11(8-14(22-2)17(13)23-3)10-6-12(18(19)20)16-15(9-10)24-4-5-25-16/h6-9H,4-5H2,1-3H3,(H2,19,20)
InChIKeyXITJZVZQSLSPJD-UHFFFAOYSA-N
XLogP2.25
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 71069129) is 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is COc1cc(-c2cc3c(c(C(N)=O)c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is XITJZVZQSLSPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-21-13-7-11(8-14(22-2)17(13)23-3)10-6-12(18(19)20)16-15(9-10)24-4-5-25-16/h6-9H,4-5H2,1-3H3,(H2,19,20).
What are the key properties of 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 71069129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).