[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate

About [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate

[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate (PubChem CID 19645812) has the molecular formula C35H23Br2NO7 and a molecular weight of 729.38 g/mol. Its IUPAC name is [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate.

Molecular Properties

Compound Name	[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate
PubChem CID	19645812
Molecular Formula	C35H23Br2NO7
Molecular Weight	729.38 g/mol
Exact Mass	726.98
IUPAC Name	[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate
SMILES	O=C(CN1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChI	InChI=1S/C35H23Br2NO7/c36-34-23-10-4-5-11-24(23)35(37,26-13-7-6-12-25(26)34)30-29(34)31(41)38(32(30)42)18-28(40)44-19-27(39)20-14-16-22(17-15-20)45-33(43)21-8-2-1-3-9-21/h1-17,29-30H,18-19H2
InChIKey	QCOCUHOBSISSBB-UHFFFAOYSA-N
XLogP	5.54
TPSA	107.05 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.38
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate?

The IUPAC name of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate (CID 19645812) is [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate.

What is the SMILES notation for [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate?

The canonical SMILES for [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate is O=C(CN1C(=O)C2C(C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1.

What is the InChIKey of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate?

The InChIKey is QCOCUHOBSISSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23Br2NO7/c36-34-23-10-4-5-11-24(23)35(37,26-13-7-6-12-25(26)34)30-29(34)31(41)38(32(30)42)18-28(40)44-19-27(39)20-14-16-22(17-15-20)45-33(43)21-8-2-1-3-9-21/h1-17,29-30H,18-19H2.

What are the key properties of [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate?

[4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate has a molecular weight of 729.38 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetyl]oxyacetyl]phenyl] benzoate is sourced from PubChem (CID 19645812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).