[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C35H27NO5 — CID 7122975

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 7122975) has the molecular formula C35H27NO5 and a molecular weight of 541.60 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• PubChem CID: 7122975
• Molecular Formula: C35H27NO5
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.19
• IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
• SMILES: Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1
• InChI: InChI=1S/C35H27NO5/c1-19-15-16-20(2)26(17-19)28(37)18-41-35(40)25-13-7-8-14-27(25)36-33(38)31-29-21-9-3-4-10-22(21)30(32(31)34(36)39)24-12-6-5-11-23(24)29/h3-17,29-32H,18H2,1-2H3/t29?,30?,31-,32-/m1/s1
• InChIKey: OIUCECOZTFHTAQ-LYBMHKGZSA-N
• XLogP: 5.74
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 7122975) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1.

What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

The InChIKey is OIUCECOZTFHTAQ-LYBMHKGZSA-N. The full InChI is InChI=1S/C35H27NO5/c1-19-15-16-20(2)26(17-19)28(37)18-41-35(40)25-13-7-8-14-27(25)36-33(38)31-29-21-9-3-4-10-22(21)30(32(31)34(36)39)24-12-6-5-11-23(24)29/h3-17,29-32H,18H2,1-2H3/t29?,30?,31-,32-/m1/s1.

What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?

[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 541.60 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 7122975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).