[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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

C34H24BrNO6 — CID 7121560

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 7121560) has the molecular formula C34H24BrNO6 and a molecular weight of 622.47 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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: 7121560
• Molecular Formula: C34H24BrNO6
• Molecular Weight: 622.47 g/mol
• Exact Mass: 621.08
• IUPAC Name: [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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: COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1
• InChI: InChI=1S/C34H24BrNO6/c1-41-20-16-14-19(15-17-20)27(37)18-42-33(40)23-10-4-7-13-26(23)36-31(38)29-28-21-8-2-5-11-24(21)34(35,30(29)32(36)39)25-12-6-3-9-22(25)28/h2-17,28-30H,18H2,1H3/t28?,29-,30-,34?/m1/s1
• InChIKey: POMFWADWLDQYRS-WTAMDMGESA-N
• XLogP: 5.64
• TPSA: 89.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.47
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 7121560) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1.

What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 POMFWADWLDQYRS-WTAMDMGESA-N. The full InChI is InChI=1S/C34H24BrNO6/c1-41-20-16-14-19(15-17-20)27(37)18-42-33(40)23-10-4-7-13-26(23)36-31(38)29-28-21-8-2-5-11-24(21)34(35,30(29)32(36)39)25-12-6-3-9-22(25)28/h2-17,28-30H,18H2,1H3/t28?,29-,30-,34?/m1/s1.

What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 622.47 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 7121560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).