[4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate

C32H23NO4 — CID 2905826

IUPAC[4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate
SMILESCC12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)C1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C32H23NO4/c1-32-27-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)27)28(32)29(34)33(31(32)36)20-15-17-21(18-16-20)37-30(35)19-9-3-2-4-10-19/h2-18,26-28H,1H3
InChIKeyNJOWDWJOKWMQKQ-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.69
Rot. Bonds3

About [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate

[4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate (PubChem CID 2905826) has the molecular formula C32H23NO4 and a molecular weight of 485.54 g/mol. Its IUPAC name is [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate
PubChem CID2905826
Molecular FormulaC32H23NO4
Molecular Weight485.54 g/mol
Exact Mass485.16
IUPAC Name[4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate
SMILESCC12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)C1C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C32H23NO4/c1-32-27-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)27)28(32)29(34)33(31(32)36)20-15-17-21(18-16-20)37-30(35)19-9-3-2-4-10-19/h2-18,26-28H,1H3
InChIKeyNJOWDWJOKWMQKQ-UHFFFAOYSA-N
XLogP5.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate?
The IUPAC name of [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate (CID 2905826) is [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate.
What is the SMILES notation for [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate?
The canonical SMILES for [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate is CC12C(=O)N(c3ccc(OC(=O)c4ccccc4)cc3)C(=O)C1C1c3ccccc3C2c2ccccc21.
What is the InChIKey of [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate?
The InChIKey is NJOWDWJOKWMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO4/c1-32-27-24-13-7-5-11-22(24)26(23-12-6-8-14-25(23)27)28(32)29(34)33(31(32)36)20-15-17-21(18-16-20)37-30(35)19-9-3-2-4-10-19/h2-18,26-28H,1H3.
What are the key properties of [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate?
[4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate has a molecular weight of 485.54 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(15-methyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)phenyl] benzoate is sourced from PubChem (CID 2905826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).