3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione

C24H16Cl2F5NO4 — CID 4114064

About 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione

3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione (PubChem CID 4114064) has the molecular formula C24H16Cl2F5NO4 and a molecular weight of 548.29 g/mol. Its IUPAC name is 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
• PubChem CID: 4114064
• Molecular Formula: C24H16Cl2F5NO4
• Molecular Weight: 548.29 g/mol
• Exact Mass: 547.04
• IUPAC Name: 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione
• SMILES: C=CC1=CCC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C2(Cl)C1c1cccc(OCC)c1O
• InChI: InChI=1S/C24H16Cl2F5NO4/c1-3-10-8-9-23(25)21(34)32(19-17(30)15(28)14(27)16(29)18(19)31)22(35)24(23,26)13(10)11-6-5-7-12(20(11)33)36-4-2/h3,5-8,13,33H,1,4,9H2,2H3
• InChIKey: WFWTWRWBKLCUPK-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.29
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?

The IUPAC name of 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione (CID 4114064) is 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione.

What is the SMILES notation for 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?

The canonical SMILES for 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione is C=CC1=CCC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C2(Cl)C1c1cccc(OCC)c1O.

What is the InChIKey of 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?

The InChIKey is WFWTWRWBKLCUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F5NO4/c1-3-10-8-9-23(25)21(34)32(19-17(30)15(28)14(27)16(29)18(19)31)22(35)24(23,26)13(10)11-6-5-7-12(20(11)33)36-4-2/h3,5-8,13,33H,1,4,9H2,2H3.

What are the key properties of 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione?

3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione has a molecular weight of 548.29 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,7a-dichloro-5-ethenyl-4-(3-ethoxy-2-hydroxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-4,7-dihydroisoindole-1,3-dione is sourced from PubChem (CID 4114064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).