9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid

C20H18N2O4 — CID 70545286

IUPAC9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
SMILESCOc1ccccc1/C=C/c1nc2n(c(=O)c1C)C1CC1(C(=O)O)C=C2
InChIInChI=1S/C20H18N2O4/c1-12-14(8-7-13-5-3-4-6-15(13)26-2)21-17-9-10-20(19(24)25)11-16(20)22(17)18(12)23/h3-10,16H,11H2,1-2H3,(H,24,25)/b8-7+
InChIKeyXCHMYGQHMHPKIH-BQYQJAHWSA-N
MW350.37 g/mol
LogP2.77
Rot. Bonds4

About 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid

9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid (PubChem CID 70545286) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid.

Molecular Properties

Compound Name9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
PubChem CID70545286
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
SMILESCOc1ccccc1/C=C/c1nc2n(c(=O)c1C)C1CC1(C(=O)O)C=C2
InChIInChI=1S/C20H18N2O4/c1-12-14(8-7-13-5-3-4-6-15(13)26-2)21-17-9-10-20(19(24)25)11-16(20)22(17)18(12)23/h3-10,16H,11H2,1-2H3,(H,24,25)/b8-7+
InChIKeyXCHMYGQHMHPKIH-BQYQJAHWSA-N
XLogP2.77
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid with MolForge

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Related Compounds

9-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-10-ethyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid
CID 13435086
(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-9-oxo-2,10-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-1,3(8),14-triene-13-carboxylic acid
CID 70490785
3-[(E)-2-(2-methoxyphenyl)ethenyl]-1-methylquinoxalin-2-one
CID 7186381
2-[2-(2-methoxyphenyl)ethenyl]-3,5,6-trimethylpyrazine
CID 141144702
7-[(E)-2-(3-ethoxy-2-methoxyphenyl)ethenyl]-6-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
CID 15590886
7-[2-(3-ethoxy-2-methoxyphenyl)ethenyl]-6-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carboxylic acid
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CID 71965695
ethyl 2-[[2-[(E)-2-(2-methoxyphenyl)ethenyl]imidazo[1,2-a]pyrimidin-3-yl]amino]acetate
CID 42740215
7-[2-(2-methoxyphenyl)ethenyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 54064599
3-methyl-4-oxo-2-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 20531151
(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
The IUPAC name of 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid (CID 70545286) is 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid.
What is the SMILES notation for 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
The canonical SMILES for 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid is COc1ccccc1/C=C/c1nc2n(c(=O)c1C)C1CC1(C(=O)O)C=C2.
What is the InChIKey of 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
The InChIKey is XCHMYGQHMHPKIH-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-14(8-7-13-5-3-4-6-15(13)26-2)21-17-9-10-20(19(24)25)11-16(20)22(17)18(12)23/h3-10,16H,11H2,1-2H3,(H,24,25)/b8-7+.
What are the key properties of 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid?
9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-2-(2-methoxyphenyl)ethenyl]-10-methyl-11-oxo-1,8-diazatricyclo[5.4.0.02,4]undeca-5,7,9-triene-4-carboxylic acid is sourced from PubChem (CID 70545286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).