4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione

C27H12Cl8N2O4 — CID 173486967

About 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione (PubChem CID 173486967) has the molecular formula C27H12Cl8N2O4 and a molecular weight of 712.03 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione
• PubChem CID: 173486967
• Molecular Formula: C27H12Cl8N2O4
• Molecular Weight: 712.03 g/mol
• Exact Mass: 707.83
• IUPAC Name: 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione
• SMILES: CC(=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1CO)c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1
• InChI: InChI=1S/C27H12Cl8N2O4/c1-8(25(39)13-10(7-38)16(28)20(32)21(33)17(13)29)11-6-5-9-3-2-4-12(24(9)36-11)37-26(40)14-15(27(37)41)19(31)23(35)22(34)18(14)30/h2-6,38-39H,7H2,1H3
• InChIKey: HIQCBHUHJNWDNW-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.03
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione (CID 173486967) is 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione is CC(=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1CO)c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione?

The InChIKey is HIQCBHUHJNWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12Cl8N2O4/c1-8(25(39)13-10(7-38)16(28)20(32)21(33)17(13)29)11-6-5-9-3-2-4-12(24(9)36-11)37-26(40)14-15(27(37)41)19(31)23(35)22(34)18(14)30/h2-6,38-39H,7H2,1H3.

What are the key properties of 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione?

4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 712.03 g/mol, XLogP of 10.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[2-[1-hydroxy-1-[2,3,4,5-tetrachloro-6-(hydroxymethyl)phenyl]prop-1-en-2-yl]quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 173486967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).