1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione

C26H22N2O7 — CID 3235657

IUPAC1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione
SMILESCOc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C26H22N2O7/c1-15-4-7-17(8-5-15)28-25(30)18-11-22(32-2)23(33-3)12-19(18)27(26(28)31)13-20(29)16-6-9-21-24(10-16)35-14-34-21/h4-12H,13-14H2,1-3H3
InChIKeyWREARYJGKONEQS-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.09
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione

1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione (PubChem CID 3235657) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione
PubChem CID3235657
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione
SMILESCOc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C26H22N2O7/c1-15-4-7-17(8-5-15)28-25(30)18-11-22(32-2)23(33-3)12-19(18)27(26(28)31)13-20(29)16-6-9-21-24(10-16)35-14-34-21/h4-12H,13-14H2,1-3H3
InChIKeyWREARYJGKONEQS-UHFFFAOYSA-N
XLogP3.09
TPSA97.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione (CID 3235657) is 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione is COc1cc2c(=O)n(-c3ccc(C)cc3)c(=O)n(CC(=O)c3ccc4c(c3)OCO4)c2cc1OC.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione?
The InChIKey is WREARYJGKONEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-15-4-7-17(8-5-15)28-25(30)18-11-22(32-2)23(33-3)12-19(18)27(26(28)31)13-20(29)16-6-9-21-24(10-16)35-14-34-21/h4-12H,13-14H2,1-3H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione?
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione has a molecular weight of 474.47 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4-dione is sourced from PubChem (CID 3235657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).