8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane

C20H23NO4 — CID 143279206

IUPAC8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane
SMILESCC.Cc1ccc(C2C3=C(COCC3=O)NC3=C2C(=O)OC3)cc1C
InChIInChI=1S/C18H17NO4.C2H6/c1-9-3-4-11(5-10(9)2)15-16-12(6-22-8-14(16)20)19-13-7-23-18(21)17(13)15;1-2/h3-5,15,19H,6-8H2,1-2H3;1-2H3
InChIKeyOLUYCYPAHGPHKB-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.68
Rot. Bonds1

About 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane

8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane (PubChem CID 143279206) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane.

Molecular Properties

Compound Name8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane
PubChem CID143279206
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane
SMILESCC.Cc1ccc(C2C3=C(COCC3=O)NC3=C2C(=O)OC3)cc1C
InChIInChI=1S/C18H17NO4.C2H6/c1-9-3-4-11(5-10(9)2)15-16-12(6-22-8-14(16)20)19-13-7-23-18(21)17(13)15;1-2/h3-5,15,19H,6-8H2,1-2H3;1-2H3
InChIKeyOLUYCYPAHGPHKB-UHFFFAOYSA-N
XLogP2.68
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane with MolForge

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Related Compounds

9-(3-bromo-4-methylphenyl)-5,13-dioxa-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18001004
(8R)-8-(4-fluoro-3-iodophenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10296094
8-(4-bromo-3-methylphenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10269988
(9S)-9-(3-bromo-4-methylphenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 10109924
9-(4-fluorophenyl)-3,4,5,6,7,9-hexahydrofuro[3,4-b]quinoline-1,8-dione
CID 4859766
8-(3-bromo-4-chlorophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10271270
8-(4-fluoro-3-iodophenyl)-5,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 10223444
5-(3,4-dibromophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 10115075
8-(3-bromo-4-methylphenyl)-4-methyl-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 10221959
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione;hydrochloride
CID 18000995
8-[3-bromo-4-(trifluoromethyl)phenyl]-5-oxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-6,10-dione
CID 70204957
(4R,8S)-8-(4-fluoro-3-iodophenyl)-4-methyl-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
CID 70017366

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane?
The IUPAC name of 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane (CID 143279206) is 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane.
What is the SMILES notation for 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane?
The canonical SMILES for 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane is CC.Cc1ccc(C2C3=C(COCC3=O)NC3=C2C(=O)OC3)cc1C.
What is the InChIKey of 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane?
The InChIKey is OLUYCYPAHGPHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.C2H6/c1-9-3-4-11(5-10(9)2)15-16-12(6-22-8-14(16)20)19-13-7-23-18(21)17(13)15;1-2/h3-5,15,19H,6-8H2,1-2H3;1-2H3.
What are the key properties of 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane?
8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane has a molecular weight of 341.41 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethylphenyl)-5,12-dioxa-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione;ethane is sourced from PubChem (CID 143279206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).