2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione

C18H17NO4 — CID 609287

IUPAC2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione
SMILESCc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-12-6-2-5-9-16(12)23-11-13(20)10-19-17(21)14-7-3-4-8-15(14)18(19)22/h2-9,13,20H,10-11H2,1H3
InChIKeyKFAPCQQJJVWRIC-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.03
Rot. Bonds5

About 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione

2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione (PubChem CID 609287) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione
PubChem CID609287
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione
SMILESCc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H17NO4/c1-12-6-2-5-9-16(12)23-11-13(20)10-19-17(21)14-7-3-4-8-15(14)18(19)22/h2-9,13,20H,10-11H2,1H3
InChIKeyKFAPCQQJJVWRIC-UHFFFAOYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione (CID 609287) is 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione is Cc1ccccc1OCC(O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione?
The InChIKey is KFAPCQQJJVWRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12-6-2-5-9-16(12)23-11-13(20)10-19-17(21)14-7-3-4-8-15(14)18(19)22/h2-9,13,20H,10-11H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione?
2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(2-methylphenoxy)propyl]isoindole-1,3-dione is sourced from PubChem (CID 609287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).