4-(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)benzoic acid

C25H16BrNO4 — CID 3119418

IUPAC4-(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)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C25H16BrNO4/c26-25-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)25)20-21(25)23(29)27(22(20)28)14-11-9-13(10-12-14)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyCUOKSZOLTLQMCW-UHFFFAOYSA-N
MW474.31 g/mol
LogP4.29
Rot. Bonds2

About 4-(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)benzoic acid

4-(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)benzoic acid (PubChem CID 3119418) has the molecular formula C25H16BrNO4 and a molecular weight of 474.31 g/mol. Its IUPAC name is 4-(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)benzoic acid.

Molecular Properties

Compound Name4-(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)benzoic acid
PubChem CID3119418
Molecular FormulaC25H16BrNO4
Molecular Weight474.31 g/mol
Exact Mass473.03
IUPAC Name4-(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)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C25H16BrNO4/c26-25-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)25)20-21(25)23(29)27(22(20)28)14-11-9-13(10-12-14)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyCUOKSZOLTLQMCW-UHFFFAOYSA-N
XLogP4.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
2-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 601365
4-(5-tert-butyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 1211700
4-(1-Nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 3127143
4-(5-Methyl-1,3-dioxoisoindol-2-yl)benzoic acid
CID 1211699
3-(5-Bromo-1,3-dioxo-1,3-dihydro-benzo[f]isoindol-2-yl)-benzoic acid
CID 1103129
4-{[(1,3-dioxo-2-phenyl-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1350941
2-(4-Carboxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 728460
4,4'-[carbonylbis(1,3-dioxo-1,3-dihydro-2H-isoindole-5,2-diyl)]dibenzoic acid
CID 1714066
3-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (non-preferred name)
CID 2852007
2-(1-Bromo-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (non-preferred name)
CID 3119825
4-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoic acid
CID 2861031

Frequently Asked Questions

What is the IUPAC name of 4-(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)benzoic acid?
The IUPAC name of 4-(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)benzoic acid (CID 3119418) is 4-(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)benzoic acid.
What is the SMILES notation for 4-(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)benzoic acid?
The canonical SMILES for 4-(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)benzoic acid is O=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C(Br)(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 4-(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)benzoic acid?
The InChIKey is CUOKSZOLTLQMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrNO4/c26-25-17-7-3-1-5-15(17)19(16-6-2-4-8-18(16)25)20-21(25)23(29)27(22(20)28)14-11-9-13(10-12-14)24(30)31/h1-12,19-21H,(H,30,31).
What are the key properties of 4-(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)benzoic acid?
4-(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)benzoic acid has a molecular weight of 474.31 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(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)benzoic acid is sourced from PubChem (CID 3119418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).