2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione

C22H18N2O3 — CID 67657749

IUPAC2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione
SMILESCOc1ccc2c(/C=C\CCN3C(=O)c4ccccc4C3=O)ccnc2c1
InChIInChI=1S/C22H18N2O3/c1-27-16-9-10-17-15(11-12-23-20(17)14-16)6-4-5-13-24-21(25)18-7-2-3-8-19(18)22(24)26/h2-4,6-12,14H,5,13H2,1H3/b6-4-
InChIKeyCKGBHPAEMBLNFI-XQRVVYSFSA-N
MW358.40 g/mol
LogP3.94
Rot. Bonds5

About 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione

2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione (PubChem CID 67657749) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione
PubChem CID67657749
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione
SMILESCOc1ccc2c(/C=C\CCN3C(=O)c4ccccc4C3=O)ccnc2c1
InChIInChI=1S/C22H18N2O3/c1-27-16-9-10-17-15(11-12-23-20(17)14-16)6-4-5-13-24-21(25)18-7-2-3-8-19(18)22(24)26/h2-4,6-12,14H,5,13H2,1H3/b6-4-
InChIKeyCKGBHPAEMBLNFI-XQRVVYSFSA-N
XLogP3.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.94
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-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione (CID 67657749) is 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione is COc1ccc2c(/C=C\CCN3C(=O)c4ccccc4C3=O)ccnc2c1.
What is the InChIKey of 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is CKGBHPAEMBLNFI-XQRVVYSFSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-27-16-9-10-17-15(11-12-23-20(17)14-16)6-4-5-13-24-21(25)18-7-2-3-8-19(18)22(24)26/h2-4,6-12,14H,5,13H2,1H3/b6-4-.
What are the key properties of 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione?
2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 358.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(7-methoxyquinolin-4-yl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 67657749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).