ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

C29H16Cl8N2O4 — CID 158630312

About ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione

ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (PubChem CID 158630312) has the molecular formula C29H16Cl8N2O4 and a molecular weight of 740.08 g/mol. Its IUPAC name is ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
• PubChem CID: 158630312
• Molecular Formula: C29H16Cl8N2O4
• Molecular Weight: 740.08 g/mol
• Exact Mass: 735.86
• IUPAC Name: ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione
• SMILES: C.CC.O=C1C(c2ccc3cccc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C(O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
• InChI: InChI=1S/C26H6Cl8N2O4.C2H6.CH4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;1-2;/h1-5,37H;1-2H3;1H4
• InChIKey: MMSDJDRESOZLGJ-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 87.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.08
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_C(7)', '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 ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The IUPAC name of ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione (CID 158630312) is ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione.

What is the SMILES notation for ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The canonical SMILES for ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is C.CC.O=C1C(c2ccc3cccc(N4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)c3n2)=C(O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.

What is the InChIKey of ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

The InChIKey is MMSDJDRESOZLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6Cl8N2O4.C2H6.CH4/c27-14-10-11(15(28)19(32)18(14)31)24(38)9(23(10)37)7-5-4-6-2-1-3-8(22(6)35-7)36-25(39)12-13(26(36)40)17(30)21(34)20(33)16(12)29;1-2;/h1-5,37H;1-2H3;1H4.

What are the key properties of ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione?

ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 740.08 g/mol, XLogP of 11.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methane;4,5,6,7-tetrachloro-2-[2-(4,5,6,7-tetrachloro-1-hydroxy-3-oxoinden-2-yl)quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 158630312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).