7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

About 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione

7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4175939) has the molecular formula C29H23BrCl2N2O4 and a molecular weight of 614.32 g/mol. Its IUPAC name is 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name	7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID	4175939
Molecular Formula	C29H23BrCl2N2O4
Molecular Weight	614.32 g/mol
Exact Mass	612.02
IUPAC Name	7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
SMILES	C=CC1=CCC2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)C2(c2ccc(OC)cc2)C1c1cc(Br)ccc1O
InChI	InChI=1S/C29H23BrCl2N2O4/c1-3-16-4-11-22-27(36)34(33-24-12-8-19(31)15-23(24)32)28(37)29(22,17-5-9-20(38-2)10-6-17)26(16)21-14-18(30)7-13-25(21)35/h3-10,12-15,22,26,33,35H,1,11H2,2H3
InChIKey	MCBVPEWIZSBGJW-UHFFFAOYSA-N
XLogP	7.02
TPSA	78.87 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.32
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4175939) is 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(Nc3ccc(Cl)cc3Cl)C(=O)C2(c2ccc(OC)cc2)C1c1cc(Br)ccc1O.

What is the InChIKey of 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is MCBVPEWIZSBGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrCl2N2O4/c1-3-16-4-11-22-27(36)34(33-24-12-8-19(31)15-23(24)32)28(37)29(22,17-5-9-20(38-2)10-6-17)26(16)21-14-18(30)7-13-25(21)35/h3-10,12-15,22,26,33,35H,1,11H2,2H3.

What are the key properties of 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione?

7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 614.32 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4175939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).