2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione

C37H20Cl2N2O4 — CID 2845101

IUPAC2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Cl)c2)cc1Cl
InChIInChI=1S/C37H20Cl2N2O4/c38-28-18-20(13-15-30(28)40-34(42)24-9-1-5-22-6-2-10-25(32(22)24)35(40)43)17-21-14-16-31(29(39)19-21)41-36(44)26-11-3-7-23-8-4-12-27(33(23)26)37(41)45/h1-16,18-19H,17H2
InChIKeyBTPGDXCIJNLGEX-UHFFFAOYSA-N
MW627.48 g/mol
LogP8.49
Rot. Bonds4

About 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione

2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2845101) has the molecular formula C37H20Cl2N2O4 and a molecular weight of 627.48 g/mol. Its IUPAC name is 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2845101
Molecular FormulaC37H20Cl2N2O4
Molecular Weight627.48 g/mol
Exact Mass626.08
IUPAC Name2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Cl)c2)cc1Cl
InChIInChI=1S/C37H20Cl2N2O4/c38-28-18-20(13-15-30(28)40-34(42)24-9-1-5-22-6-2-10-25(32(22)24)35(40)43)17-21-14-16-31(29(39)19-21)41-36(44)26-11-3-7-23-8-4-12-27(33(23)26)37(41)45/h1-16,18-19H,17H2
InChIKeyBTPGDXCIJNLGEX-UHFFFAOYSA-N
XLogP8.49
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.48
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione (CID 2845101) is 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Cl)c2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is BTPGDXCIJNLGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20Cl2N2O4/c38-28-18-20(13-15-30(28)40-34(42)24-9-1-5-22-6-2-10-25(32(22)24)35(40)43)17-21-14-16-31(29(39)19-21)41-36(44)26-11-3-7-23-8-4-12-27(33(23)26)37(41)45/h1-16,18-19H,17H2.
What are the key properties of 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione?
2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 627.48 g/mol, XLogP of 8.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[3-chloro-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]methyl]phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2845101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).