(5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C30H30N2O7 — CID 9497828

About (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 9497828) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 9497828
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC
• InChI: InChI=1S/C30H30N2O7/c1-3-4-12-37-22-9-7-20(15-24(22)36-2)27-26(28(33)21-8-10-23-25(16-21)39-14-13-38-23)29(34)30(35)32(27)18-19-6-5-11-31-17-19/h5-11,15-17,27,33H,3-4,12-14,18H2,1-2H3/t27-/m1/s1
• InChIKey: ARKZZRZSBRFHOP-HHHXNRCGSA-N
• XLogP: 4.66
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 9497828) is (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC.

What is the InChIKey of (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is ARKZZRZSBRFHOP-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-3-4-12-37-22-9-7-20(15-24(22)36-2)27-26(28(33)21-8-10-23-25(16-21)39-14-13-38-23)29(34)30(35)32(27)18-19-6-5-11-31-17-19/h5-11,15-17,27,33H,3-4,12-14,18H2,1-2H3/t27-/m1/s1.

What are the key properties of (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

(5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 530.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(4-butoxy-3-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 9497828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).