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

C32H23NO4 — CID 2940985

IUPAC(4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
SMILESO=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H23NO4/c34-26(37-21-16-14-20(15-17-21)19-8-2-1-3-9-19)18-33-31(35)29-27-22-10-4-5-11-23(22)28(30(29)32(33)36)25-13-7-6-12-24(25)27/h1-17,27-30H,18H2
InChIKeyOLWUIWDIZSBGAG-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.15
Rot. Bonds4

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

(4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate (PubChem CID 2940985) has the molecular formula C32H23NO4 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate.

Molecular Properties

Compound Name(4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
PubChem CID2940985
Molecular FormulaC32H23NO4
Molecular Weight485.54 g/mol
Exact Mass485.16
IUPAC Name(4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
SMILESO=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H23NO4/c34-26(37-21-16-14-20(15-17-21)19-8-2-1-3-9-19)18-33-31(35)29-27-22-10-4-5-11-23(22)28(30(29)32(33)36)25-13-7-6-12-24(25)27/h1-17,27-30H,18H2
InChIKeyOLWUIWDIZSBGAG-UHFFFAOYSA-N
XLogP5.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.15
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-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
The IUPAC name of (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate (CID 2940985) is (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate.
What is the SMILES notation for (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
The canonical SMILES for (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate is O=C(CN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
The InChIKey is OLWUIWDIZSBGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO4/c34-26(37-21-16-14-20(15-17-21)19-8-2-1-3-9-19)18-33-31(35)29-27-22-10-4-5-11-23(22)28(30(29)32(33)36)25-13-7-6-12-24(25)27/h1-17,27-30H,18H2.
What are the key properties of (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate?
(4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate has a molecular weight of 485.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate is sourced from PubChem (CID 2940985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).