17-(2-ethylphenyl)-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

C27H21NO4 — CID 2873007

IUPAC17-(2-ethylphenyl)-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
SMILESCCc1ccccc1N1C(=O)C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C1=O
InChIInChI=1S/C27H21NO4/c1-2-15-9-3-8-14-20(15)28-24(29)22-21-16-10-4-6-12-18(16)27(26(31)32,23(22)25(28)30)19-13-7-5-11-17(19)21/h3-14,21-23H,2H2,1H3,(H,31,32)
InChIKeyACCPTPOVBWUFJU-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.88
Rot. Bonds3

About 17-(2-ethylphenyl)-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-(2-ethylphenyl)-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 2873007) has the molecular formula C27H21NO4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 17-(2-ethylphenyl)-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-(2-ethylphenyl)-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 CID2873007
Molecular FormulaC27H21NO4
Molecular Weight423.47 g/mol
Exact Mass423.15
IUPAC Name17-(2-ethylphenyl)-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
SMILESCCc1ccccc1N1C(=O)C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C1=O
InChIInChI=1S/C27H21NO4/c1-2-15-9-3-8-14-20(15)28-24(29)22-21-16-10-4-6-12-18(16)27(26(31)32,23(22)25(28)30)19-13-7-5-11-17(19)21/h3-14,21-23H,2H2,1H3,(H,31,32)
InChIKeyACCPTPOVBWUFJU-UHFFFAOYSA-N
XLogP3.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(2-ethylphenyl)-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-(2-ethylphenyl)-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-(2-ethylphenyl)-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 2873007) is 17-(2-ethylphenyl)-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-(2-ethylphenyl)-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-(2-ethylphenyl)-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 CCc1ccccc1N1C(=O)C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C1=O.
What is the InChIKey of 17-(2-ethylphenyl)-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 ACCPTPOVBWUFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO4/c1-2-15-9-3-8-14-20(15)28-24(29)22-21-16-10-4-6-12-18(16)27(26(31)32,23(22)25(28)30)19-13-7-5-11-17(19)21/h3-14,21-23H,2H2,1H3,(H,31,32).
What are the key properties of 17-(2-ethylphenyl)-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-(2-ethylphenyl)-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 423.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-ethylphenyl)-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 2873007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).