4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

C39H33Br2NO8 — CID 4232986

About 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 4232986) has the molecular formula C39H33Br2NO8 and a molecular weight of 803.50 g/mol. Its IUPAC name is 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
• PubChem CID: 4232986
• Molecular Formula: C39H33Br2NO8
• Molecular Weight: 803.50 g/mol
• Exact Mass: 801.06
• IUPAC Name: 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid
• SMILES: COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C39H33Br2NO8/c1-50-28-18-26(33(40)34(41)36(28)47)32-22-14-15-23-31(38(49)42(37(23)48)16-8-13-30(44)45)25(22)17-27-35(46)24(20-9-4-2-5-10-20)19-29(43)39(27,32)21-11-6-3-7-12-21/h2-7,9-12,14,18-19,23,25,27,31-32,47H,8,13,15-17H2,1H3,(H,44,45)
• InChIKey: FDEUZQFQUDWOMI-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 138.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.50
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The IUPAC name of 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 4232986) is 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid.

What is the SMILES notation for 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The canonical SMILES for 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is COc1cc(C2C3=CCC4C(=O)N(CCCC(=O)O)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)c(Br)c(Br)c1O.

What is the InChIKey of 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

The InChIKey is FDEUZQFQUDWOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Br2NO8/c1-50-28-18-26(33(40)34(41)36(28)47)32-22-14-15-23-31(38(49)42(37(23)48)16-8-13-30(44)45)25(22)17-27-35(46)24(20-9-4-2-5-10-20)19-29(43)39(27,32)21-11-6-3-7-12-21/h2-7,9-12,14,18-19,23,25,27,31-32,47H,8,13,15-17H2,1H3,(H,44,45).

What are the key properties of 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid?

4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 803.50 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 4232986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).