2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C30H28N2O4 — CID 140510810

About 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 140510810) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 140510810
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: CCc1cccc(OCCC23CCC(C)(O2)C2C(=O)N(c4ccc5ccccc5c4C#N)C(=O)C23)c1
• InChI: InChI=1S/C30H28N2O4/c1-3-19-7-6-9-21(17-19)35-16-15-30-14-13-29(2,36-30)25-26(30)28(34)32(27(25)33)24-12-11-20-8-4-5-10-22(20)23(24)18-31/h4-12,17,25-26H,3,13-16H2,1-2H3
• InChIKey: KAPJDVOQYBCHSA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The IUPAC name of 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 140510810) is 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CCc1cccc(OCCC23CCC(C)(O2)C2C(=O)N(c4ccc5ccccc5c4C#N)C(=O)C23)c1.

What is the InChIKey of 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

The InChIKey is KAPJDVOQYBCHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-3-19-7-6-9-21(17-19)35-16-15-30-14-13-29(2,36-30)25-26(30)28(34)32(27(25)33)24-12-11-20-8-4-5-10-22(20)23(24)18-31/h4-12,17,25-26H,3,13-16H2,1-2H3.

What are the key properties of 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?

2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 480.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-ethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 140510810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).