methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

C24H28N4O5 — CID 24864116

About methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate

methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 24864116) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
• PubChem CID: 24864116
• Molecular Formula: C24H28N4O5
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.21
• IUPAC Name: methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
• SMILES: COC(=O)C1c2cc(/C=C/C(=O)NCCCCN=C(N)N)ccc2OC1c1ccc(O)cc1
• InChI: InChI=1S/C24H28N4O5/c1-32-23(31)21-18-14-15(5-11-20(30)27-12-2-3-13-28-24(25)26)4-10-19(18)33-22(21)16-6-8-17(29)9-7-16/h4-11,14,21-22,29H,2-3,12-13H2,1H3,(H,27,30)(H4,25,26,28)/b11-5+
• InChIKey: NUJFXJZNVREWNB-VZUCSPMQSA-N
• XLogP: 1.97
• TPSA: 149.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?

The IUPAC name of methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate (CID 24864116) is methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate.

What is the SMILES notation for methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?

The canonical SMILES for methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is COC(=O)C1c2cc(/C=C/C(=O)NCCCCN=C(N)N)ccc2OC1c1ccc(O)cc1.

What is the InChIKey of methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?

The InChIKey is NUJFXJZNVREWNB-VZUCSPMQSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-32-23(31)21-18-14-15(5-11-20(30)27-12-2-3-13-28-24(25)26)4-10-19(18)33-22(21)16-6-8-17(29)9-7-16/h4-11,14,21-22,29H,2-3,12-13H2,1H3,(H,27,30)(H4,25,26,28)/b11-5+.

What are the key properties of methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate?

methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 24864116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).