2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione

C19H14ClNO3 — CID 53406474

IUPAC2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(OCC#CCCl)cc1
InChIInChI=1S/C19H14ClNO3/c20-11-3-4-12-24-15-9-7-14(8-10-15)13-21-18(22)16-5-1-2-6-17(16)19(21)23/h1-2,5-10H,11-13H2
InChIKeyQXYVFKLKIBXIFG-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.10
Rot. Bonds4

About 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione

2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione (PubChem CID 53406474) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione
PubChem CID53406474
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Name2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(OCC#CCCl)cc1
InChIInChI=1S/C19H14ClNO3/c20-11-3-4-12-24-15-9-7-14(8-10-15)13-21-18(22)16-5-1-2-6-17(16)19(21)23/h1-2,5-10H,11-13H2
InChIKeyQXYVFKLKIBXIFG-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione (CID 53406474) is 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(OCC#CCCl)cc1.
What is the InChIKey of 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is QXYVFKLKIBXIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c20-11-3-4-12-24-15-9-7-14(8-10-15)13-21-18(22)16-5-1-2-6-17(16)19(21)23/h1-2,5-10H,11-13H2.
What are the key properties of 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione?
2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 339.78 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorobut-2-ynoxy)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 53406474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).