(E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

C33H28N2O5 — CID 6230351

About (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate

(E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (PubChem CID 6230351) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• PubChem CID: 6230351
• Molecular Formula: C33H28N2O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
• SMILES: CC1Cc2cc(/C([O-])=C3\C(=O)C(=O)N(Cc4cc[nH+]cc4)C3c3cccc(OCc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C33H28N2O5/c1-21-16-26-17-25(10-11-28(26)40-21)31(36)29-30(35(33(38)32(29)37)19-22-12-14-34-15-13-22)24-8-5-9-27(18-24)39-20-23-6-3-2-4-7-23/h2-15,17-18,21,30,36H,16,19-20H2,1H3/b31-29+
• InChIKey: INPOPVAHNSDVKQ-OWWNRXNESA-N
• XLogP: 3.83
• TPSA: 93.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The IUPAC name of (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate (CID 6230351) is (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate.

What is the SMILES notation for (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The canonical SMILES for (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is CC1Cc2cc(/C([O-])=C3\C(=O)C(=O)N(Cc4cc[nH+]cc4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.

What is the InChIKey of (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

The InChIKey is INPOPVAHNSDVKQ-OWWNRXNESA-N. The full InChI is InChI=1S/C33H28N2O5/c1-21-16-26-17-25(10-11-28(26)40-21)31(36)29-30(35(33(38)32(29)37)19-22-12-14-34-15-13-22)24-8-5-9-27(18-24)39-20-23-6-3-2-4-7-23/h2-15,17-18,21,30,36H,16,19-20H2,1H3/b31-29+.

What are the key properties of (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate?

(E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate has a molecular weight of 532.60 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[4,5-dioxo-2-(3-phenylmethoxyphenyl)-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate is sourced from PubChem (CID 6230351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).