8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one

C28H25NO6 — CID 2137182

IUPAC8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
SMILESCOc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIInChI=1S/C28H25NO6/c1-17-5-4-6-18(11-17)15-29-16-21(27(30)19-7-8-23(32-2)24(12-19)33-3)28(31)20-13-25-26(14-22(20)29)35-10-9-34-25/h4-8,11-14,16H,9-10,15H2,1-3H3
InChIKeyIXXVLWTVOXDWID-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.38
Rot. Bonds6

About 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one

8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one (PubChem CID 2137182) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one.

Molecular Properties

Compound Name8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
PubChem CID2137182
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
SMILESCOc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIInChI=1S/C28H25NO6/c1-17-5-4-6-18(11-17)15-29-16-21(27(30)19-7-8-23(32-2)24(12-19)33-3)28(31)20-13-25-26(14-22(20)29)35-10-9-34-25/h4-8,11-14,16H,9-10,15H2,1-3H3
InChIKeyIXXVLWTVOXDWID-UHFFFAOYSA-N
XLogP4.38
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
The IUPAC name of 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one (CID 2137182) is 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one.
What is the SMILES notation for 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
The canonical SMILES for 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one is COc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCCO4)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
The InChIKey is IXXVLWTVOXDWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-17-5-4-6-18(11-17)15-29-16-21(27(30)19-7-8-23(32-2)24(12-19)33-3)28(31)20-13-25-26(14-22(20)29)35-10-9-34-25/h4-8,11-14,16H,9-10,15H2,1-3H3.
What are the key properties of 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one has a molecular weight of 471.51 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxybenzoyl)-6-[(3-methylphenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one is sourced from PubChem (CID 2137182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).