2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione

C26H9Cl5N2O4 — CID 21322919

IUPAC2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2c(N3C(=O)c4ccccc4C3=O)ccc(Cl)c2n1
InChIInChI=1S/C26H9Cl5N2O4/c27-12-6-8-14(33-25(36)9-3-1-2-4-10(9)26(33)37)11-5-7-13(32-22(11)12)15-23(34)16-17(24(15)35)19(29)21(31)20(30)18(16)28/h1-8,15H
InChIKeyMTCIRIBLGFOSRX-UHFFFAOYSA-N
MW590.63 g/mol
LogP7.47
Rot. Bonds2

About 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione

2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione (PubChem CID 21322919) has the molecular formula C26H9Cl5N2O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione
PubChem CID21322919
Molecular FormulaC26H9Cl5N2O4
Molecular Weight590.63 g/mol
Exact Mass587.90
IUPAC Name2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2c(N3C(=O)c4ccccc4C3=O)ccc(Cl)c2n1
InChIInChI=1S/C26H9Cl5N2O4/c27-12-6-8-14(33-25(36)9-3-1-2-4-10(9)26(33)37)11-5-7-13(32-22(11)12)15-23(34)16-17(24(15)35)19(29)21(31)20(30)18(16)28/h1-8,15H
InChIKeyMTCIRIBLGFOSRX-UHFFFAOYSA-N
XLogP7.47
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione?
The IUPAC name of 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione (CID 21322919) is 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2c(N3C(=O)c4ccccc4C3=O)ccc(Cl)c2n1.
What is the InChIKey of 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione?
The InChIKey is MTCIRIBLGFOSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9Cl5N2O4/c27-12-6-8-14(33-25(36)9-3-1-2-4-10(9)26(33)37)11-5-7-13(32-22(11)12)15-23(34)16-17(24(15)35)19(29)21(31)20(30)18(16)28/h1-8,15H.
What are the key properties of 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione?
2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione has a molecular weight of 590.63 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-5-yl]isoindole-1,3-dione is sourced from PubChem (CID 21322919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).