4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile

C30H27N3O5 — CID 108675316

About 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile

4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 108675316) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
• PubChem CID: 108675316
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile
• SMILES: CCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C30H27N3O5/c1-3-15-37-23-11-6-20(7-12-23)27-26(28(34)21-8-13-25-24(17-21)32(2)14-16-38-25)29(35)30(36)33(27)22-9-4-19(18-31)5-10-22/h4-13,17,27,34H,3,14-16H2,1-2H3/b28-26-
• InChIKey: VQILRHXSTVAKGO-SGEDCAFJSA-N
• XLogP: 4.80
• TPSA: 103.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile (CID 108675316) is 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile is CCCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

The InChIKey is VQILRHXSTVAKGO-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-3-15-37-23-11-6-20(7-12-23)27-26(28(34)21-8-13-25-24(17-21)32(2)14-16-38-25)29(35)30(36)33(27)22-9-4-19(18-31)5-10-22/h4-13,17,27,34H,3,14-16H2,1-2H3/b28-26-.

What are the key properties of 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile?

4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 509.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108675316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).