4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C17H17NO4 — CID 3741851

IUPAC4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)C3C(C2=O)C2(CO)C=CC3(C)O2)c1
InChIInChI=1S/C17H17NO4/c1-10-4-3-5-11(8-10)18-14(20)12-13(15(18)21)17(9-19)7-6-16(12,2)22-17/h3-8,12-13,19H,9H2,1-2H3
InChIKeyFWDCQPFLBWWKHY-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.19
Rot. Bonds2

About 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 3741851) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID3741851
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)C3C(C2=O)C2(CO)C=CC3(C)O2)c1
InChIInChI=1S/C17H17NO4/c1-10-4-3-5-11(8-10)18-14(20)12-13(15(18)21)17(9-19)7-6-16(12,2)22-17/h3-8,12-13,19H,9H2,1-2H3
InChIKeyFWDCQPFLBWWKHY-UHFFFAOYSA-N
XLogP1.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 3741851) is 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is Cc1cccc(N2C(=O)C3C(C2=O)C2(CO)C=CC3(C)O2)c1.
What is the InChIKey of 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FWDCQPFLBWWKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-4-3-5-11(8-10)18-14(20)12-13(15(18)21)17(9-19)7-6-16(12,2)22-17/h3-8,12-13,19H,9H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-7-methyl-2-(3-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 3741851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).