2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione

C18H14ClNO2 — CID 58597425

IUPAC2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione
SMILESCC(/C(=C\Cl)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14ClNO2/c1-12(16(11-19)13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-12H,1H3/b16-11+
InChIKeyNCBBZIQFURWWRS-LFIBNONCSA-N
MW311.77 g/mol
LogP3.95
Rot. Bonds3

About 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione

2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione (PubChem CID 58597425) has the molecular formula C18H14ClNO2 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione
PubChem CID58597425
Molecular FormulaC18H14ClNO2
Molecular Weight311.77 g/mol
Exact Mass311.07
IUPAC Name2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione
SMILESCC(/C(=C\Cl)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14ClNO2/c1-12(16(11-19)13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-12H,1H3/b16-11+
InChIKeyNCBBZIQFURWWRS-LFIBNONCSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.95
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-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione (CID 58597425) is 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione is CC(/C(=C\Cl)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione?
The InChIKey is NCBBZIQFURWWRS-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14ClNO2/c1-12(16(11-19)13-7-3-2-4-8-13)20-17(21)14-9-5-6-10-15(14)18(20)22/h2-12H,1H3/b16-11+.
What are the key properties of 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione?
2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione has a molecular weight of 311.77 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-chloro-3-phenylbut-3-en-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 58597425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).