2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione

C24H16ClN3O2 — CID 121309257

IUPAC2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1cc2nncc(Cl)c2cc1-c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H16ClN3O2/c1-14(28-23(29)16-9-5-6-10-17(16)24(28)30)18-12-22-20(21(25)13-26-27-22)11-19(18)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyXSDHEPLIHHMKLK-UHFFFAOYSA-N
MW413.86 g/mol
LogP5.31
Rot. Bonds3

About 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione

2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione (PubChem CID 121309257) has the molecular formula C24H16ClN3O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione
PubChem CID121309257
Molecular FormulaC24H16ClN3O2
Molecular Weight413.86 g/mol
Exact Mass413.09
IUPAC Name2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1cc2nncc(Cl)c2cc1-c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H16ClN3O2/c1-14(28-23(29)16-9-5-6-10-17(16)24(28)30)18-12-22-20(21(25)13-26-27-22)11-19(18)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyXSDHEPLIHHMKLK-UHFFFAOYSA-N
XLogP5.31
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.86
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 177662597
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CID 11511695
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CID 57595452
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CID 59640652
CID 59640652
CID 68048768
CID 68048768
CID 68062510
CID 68062510
CID 68924248
CID 68924248
CID 87114130
CID 87114130
CID 88910473
CID 88910473
CID 88955948
CID 88955948
CID 129157829
CID 129157829
CID 147295299
CID 147295299

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione (CID 121309257) is 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione is CC(c1cc2nncc(Cl)c2cc1-c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione?
The InChIKey is XSDHEPLIHHMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2/c1-14(28-23(29)16-9-5-6-10-17(16)24(28)30)18-12-22-20(21(25)13-26-27-22)11-19(18)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione?
2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione has a molecular weight of 413.86 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-6-phenylcinnolin-7-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 121309257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).