4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione

C30H12Cl4N2O4 — CID 171364330

IUPAC4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione
SMILESO=C1C(c2cc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c3ccccc3n2)=C(O)c2cc3ccccc3cc21
InChIInChI=1S/C30H12Cl4N2O4/c31-23-21-22(24(32)26(34)25(23)33)30(40)36(29(21)39)19-11-18(35-17-8-4-3-7-14(17)19)20-27(37)15-9-12-5-1-2-6-13(12)10-16(15)28(20)38/h1-11,37H
InChIKeyKXGVXQDOBWZPHT-UHFFFAOYSA-N
MW606.25 g/mol
LogP8.42
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione (PubChem CID 171364330) has the molecular formula C30H12Cl4N2O4 and a molecular weight of 606.25 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione
PubChem CID171364330
Molecular FormulaC30H12Cl4N2O4
Molecular Weight606.25 g/mol
Exact Mass603.96
IUPAC Name4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione
SMILESO=C1C(c2cc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c3ccccc3n2)=C(O)c2cc3ccccc3cc21
InChIInChI=1S/C30H12Cl4N2O4/c31-23-21-22(24(32)26(34)25(23)33)30(40)36(29(21)39)19-11-18(35-17-8-4-3-7-14(17)19)20-27(37)15-9-12-5-1-2-6-13(12)10-16(15)28(20)38/h1-11,37H
InChIKeyKXGVXQDOBWZPHT-UHFFFAOYSA-N
XLogP8.42
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.25
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione (CID 171364330) is 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione is O=C1C(c2cc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c3ccccc3n2)=C(O)c2cc3ccccc3cc21.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione?
The InChIKey is KXGVXQDOBWZPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12Cl4N2O4/c31-23-21-22(24(32)26(34)25(23)33)30(40)36(29(21)39)19-11-18(35-17-8-4-3-7-14(17)19)20-27(37)15-9-12-5-1-2-6-13(12)10-16(15)28(20)38/h1-11,37H.
What are the key properties of 4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione has a molecular weight of 606.25 g/mol, XLogP of 8.42, 2 rotatable bonds, 1 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-3-oxocyclopenta[b]naphthalen-2-yl)quinolin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 171364330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).