(3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol

C24H24N2O4 — CID 89318847

About (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol

(3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol (PubChem CID 89318847) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol.

Molecular Properties

• Compound Name: (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol
• PubChem CID: 89318847
• Molecular Formula: C24H24N2O4
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.17
• IUPAC Name: (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol
• SMILES: C=C(/C=C\C(=C/C)C(=C)O)NC(=C)c1cc(OCc2cc(C)on2)c2ccoc2c1
• InChI: InChI=1S/C24H24N2O4/c1-6-19(18(5)27)8-7-15(2)25-17(4)20-12-23-22(9-10-28-23)24(13-20)29-14-21-11-16(3)30-26-21/h6-13,25,27H,2,4-5,14H2,1,3H3/b8-7-,19-6+
• InChIKey: YLWUGLRKSJUORN-YARRYIBXSA-N
• XLogP: 5.96
• TPSA: 80.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol?

The IUPAC name of (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol (CID 89318847) is (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol.

What is the SMILES notation for (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol?

The canonical SMILES for (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol is C=C(/C=C\C(=C/C)C(=C)O)NC(=C)c1cc(OCc2cc(C)on2)c2ccoc2c1.

What is the InChIKey of (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol?

The InChIKey is YLWUGLRKSJUORN-YARRYIBXSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-6-19(18(5)27)8-7-15(2)25-17(4)20-12-23-22(9-10-28-23)24(13-20)29-14-21-11-16(3)30-26-21/h6-13,25,27H,2,4-5,14H2,1,3H3/b8-7-,19-6+.

What are the key properties of (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol?

(3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol has a molecular weight of 404.47 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4Z)-3-ethylidene-6-[1-[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-6-yl]ethenylamino]hepta-1,4,6-trien-2-ol is sourced from PubChem (CID 89318847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).