6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid

C21H17NO5 — CID 18780622

IUPAC6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
SMILESCCc1c(-c2cccc(OC)c2)c2c(C(=O)O)c(C(=O)O)c3cccc1n32
InChIInChI=1S/C21H17NO5/c1-3-13-14-8-5-9-15-17(20(23)24)18(21(25)26)19(22(14)15)16(13)11-6-4-7-12(10-11)27-2/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOTQFMMXJPHFITO-UHFFFAOYSA-N
MW363.37 g/mol
LogP4.16
Rot. Bonds5

About 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid

6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid (PubChem CID 18780622) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
PubChem CID18780622
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
SMILESCCc1c(-c2cccc(OC)c2)c2c(C(=O)O)c(C(=O)O)c3cccc1n32
InChIInChI=1S/C21H17NO5/c1-3-13-14-8-5-9-15-17(20(23)24)18(21(25)26)19(22(14)15)16(13)11-6-4-7-12(10-11)27-2/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyOTQFMMXJPHFITO-UHFFFAOYSA-N
XLogP4.16
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid with MolForge

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Related Compounds

3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
CID 18706977
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123980
2-[2-(3-methoxyphenyl)phenyl]acetic acid
CID 2759556
5-[7-ethyl-4-(3-methoxyphenyl)-2-methylpyrrolo[1,2-b]pyridazin-3-yl]pentanoic acid
CID 68805234
4-ethyl-5-(2-hydroxyethyl)-6-(3-methoxyphenyl)benzene-1,3-diol
CID 23147378
4-ethyl-5-(2-methoxyethyl)-6-(3-methoxyphenyl)benzene-1,3-diol
CID 23147014
3-methoxy-4-(3-methoxyphenyl)-5-methylbenzoic acid
CID 54308818
4-(3,5-dimethoxyphenyl)-2-ethylbenzene-1,3-dicarboxylic acid
CID 172834763
3,5-bis(3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 22554992
1-[1-(3-methoxyphenyl)indolizin-3-yl]ethanone
CID 127026628

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
The IUPAC name of 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid (CID 18780622) is 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid.
What is the SMILES notation for 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
The canonical SMILES for 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid is CCc1c(-c2cccc(OC)c2)c2c(C(=O)O)c(C(=O)O)c3cccc1n32.
What is the InChIKey of 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
The InChIKey is OTQFMMXJPHFITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5/c1-3-13-14-8-5-9-15-17(20(23)24)18(21(25)26)19(22(14)15)16(13)11-6-4-7-12(10-11)27-2/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(3-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid is sourced from PubChem (CID 18780622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).