2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione

C18H14ClNO2 — CID 10781369

IUPAC2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO2/c19-14-10-8-13(9-11-14)5-3-4-12-20-17(21)15-6-1-2-7-16(15)18(20)22/h1-3,5-11H,4,12H2/b5-3+
InChIKeyBAMXGYBQAPRUFI-HWKANZROSA-N
MW311.77 g/mol
LogP4.04
Rot. Bonds4

About 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione

2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione (PubChem CID 10781369) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione
PubChem CID10781369
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO2/c19-14-10-8-13(9-11-14)5-3-4-12-20-17(21)15-6-1-2-7-16(15)18(20)22/h1-3,5-11H,4,12H2/b5-3+
InChIKeyBAMXGYBQAPRUFI-HWKANZROSA-N
XLogP4.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione (CID 10781369) is 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione?
The InChIKey is BAMXGYBQAPRUFI-HWKANZROSA-N. The full InChI is InChI=1S/C18H14ClNO2/c19-14-10-8-13(9-11-14)5-3-4-12-20-17(21)15-6-1-2-7-16(15)18(20)22/h1-3,5-11H,4,12H2/b5-3+.
What are the key properties of 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione?
2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione has a molecular weight of 311.77 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(4-chlorophenyl)but-3-enyl]isoindole-1,3-dione is sourced from PubChem (CID 10781369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).