[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

C25H14BrCl4NO6 — CID 3379838

About [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3379838) has the molecular formula C25H14BrCl4NO6 and a molecular weight of 646.10 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• PubChem CID: 3379838
• Molecular Formula: C25H14BrCl4NO6
• Molecular Weight: 646.10 g/mol
• Exact Mass: 642.88
• IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate
• SMILES: O=C(COC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H14BrCl4NO6/c26-13-5-3-12(4-6-13)16(33)10-37-25(36)15(9-11-1-7-14(32)8-2-11)31-23(34)17-18(24(31)35)20(28)22(30)21(29)19(17)27/h1-8,15,32H,9-10H2
• InChIKey: CQHFPKVQKGBKET-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.10
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate (CID 3379838) is [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate.

What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)C(Cc1ccc(O)cc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)c1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

The InChIKey is CQHFPKVQKGBKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl4NO6/c26-13-5-3-12(4-6-13)16(33)10-37-25(36)15(9-11-1-7-14(32)8-2-11)31-23(34)17-18(24(31)35)20(28)22(30)21(29)19(17)27/h1-8,15,32H,9-10H2.

What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate?

[2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 646.10 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromophenyl)-2-oxoethyl] 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3379838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).