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

C31H30N2O5 — CID 22292576

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

2-[4-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 22292576) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[4-[2-[4-(3-hydroxypropyl)phenoxy]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-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• PubChem CID: 22292576
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-[4-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
• SMILES: CC12CCC(CCOc3ccc(CCCO)cc3)(O1)C1C(=O)N(c3ccc4ccccc4c3C#N)C(=O)C12
• InChI: InChI=1S/C31H30N2O5/c1-30-14-15-31(38-30,16-18-37-22-11-8-20(9-12-22)5-4-17-34)27-26(30)28(35)33(29(27)36)25-13-10-21-6-2-3-7-23(21)24(25)19-32/h2-3,6-13,26-27,34H,4-5,14-18H2,1H3
• InChIKey: RKSMURKHABHAJW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(3-hydroxypropyl)phenoxy]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-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 22292576) is 2-[4-[2-[4-(3-hydroxypropyl)phenoxy]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-[4-(3-hydroxypropyl)phenoxy]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-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is CC12CCC(CCOc3ccc(CCCO)cc3)(O1)C1C(=O)N(c3ccc4ccccc4c3C#N)C(=O)C12.

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

The InChIKey is RKSMURKHABHAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-30-14-15-31(38-30,16-18-37-22-11-8-20(9-12-22)5-4-17-34)27-26(30)28(35)33(29(27)36)25-13-10-21-6-2-3-7-23(21)24(25)19-32/h2-3,6-13,26-27,34H,4-5,14-18H2,1H3.

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

2-[4-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 510.59 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 22292576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).