2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

C23H20N3O4+ — CID 78577751

IUPAC2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCCOc1ccc(C2C3=C(O)c4ccccc4C3=[NH+]c3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H19N3O4/c1-3-30-13-10-8-12(9-11-13)16-17-19(14-6-4-5-7-15(14)20(17)27)24-21-18(16)22(28)25-23(29)26(21)2/h4-11,16,27H,3H2,1-2H3,(H,25,28,29)/p+1
InChIKeyZQMBDXXJUZXJLR-UHFFFAOYSA-O
MW402.43 g/mol
LogP1.10
Rot. Bonds3

About 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (PubChem CID 78577751) has the molecular formula C23H20N3O4+ and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
PubChem CID78577751
Molecular FormulaC23H20N3O4+
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCCOc1ccc(C2C3=C(O)c4ccccc4C3=[NH+]c3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C23H19N3O4/c1-3-30-13-10-8-12(9-11-13)16-17-19(14-6-4-5-7-15(14)20(17)27)24-21-18(16)22(28)25-23(29)26(21)2/h4-11,16,27H,3H2,1-2H3,(H,25,28,29)/p+1
InChIKeyZQMBDXXJUZXJLR-UHFFFAOYSA-O
XLogP1.10
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (CID 78577751) is 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is CCOc1ccc(C2C3=C(O)c4ccccc4C3=[NH+]c3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The InChIKey is ZQMBDXXJUZXJLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19N3O4/c1-3-30-13-10-8-12(9-11-13)16-17-19(14-6-4-5-7-15(14)20(17)27)24-21-18(16)22(28)25-23(29)26(21)2/h4-11,16,27H,3H2,1-2H3,(H,25,28,29)/p+1.
What are the key properties of 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione has a molecular weight of 402.43 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is sourced from PubChem (CID 78577751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).