17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C27H21NO5 — CID 2872923

IUPAC17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESCCOc1ccc(N2C(=O)C3C4c5ccccc5C(C(=O)O)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C27H21NO5/c1-2-33-16-13-11-15(12-14-16)28-24(29)22-21-17-7-3-5-9-19(17)27(26(31)32,23(22)25(28)30)20-10-6-4-8-18(20)21/h3-14,21-23H,2H2,1H3,(H,31,32)
InChIKeyPWJQFTBYRJJKDM-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.72
Rot. Bonds4

About 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 2872923) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

Compound Name17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
PubChem CID2872923
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
SMILESCCOc1ccc(N2C(=O)C3C4c5ccccc5C(C(=O)O)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C27H21NO5/c1-2-33-16-13-11-15(12-14-16)28-24(29)22-21-17-7-3-5-9-19(17)27(26(31)32,23(22)25(28)30)20-10-6-4-8-18(20)21/h3-14,21-23H,2H2,1H3,(H,31,32)
InChIKeyPWJQFTBYRJJKDM-UHFFFAOYSA-N
XLogP3.72
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The IUPAC name of 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 2872923) is 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.
What is the SMILES notation for 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The canonical SMILES for 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is CCOc1ccc(N2C(=O)C3C4c5ccccc5C(C(=O)O)(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
The InChIKey is PWJQFTBYRJJKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-2-33-16-13-11-15(12-14-16)28-24(29)22-21-17-7-3-5-9-19(17)27(26(31)32,23(22)25(28)30)20-10-6-4-8-18(20)21/h3-14,21-23H,2H2,1H3,(H,31,32).
What are the key properties of 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?
17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-ethoxyphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 2872923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).