ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate

C35H32O7 — CID 4736130

About ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate

ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate (PubChem CID 4736130) has the molecular formula C35H32O7 and a molecular weight of 564.63 g/mol. Its IUPAC name is ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 4736130
• Molecular Formula: C35H32O7
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.21
• IUPAC Name: ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(C=C3CC(C)CC(=Cc4ccc(-c5ccc(C(=O)OCC)cc5)o4)C3=O)o2)cc1
• InChI: InChI=1S/C35H32O7/c1-4-39-34(37)25-10-6-23(7-11-25)31-16-14-29(41-31)20-27-18-22(3)19-28(33(27)36)21-30-15-17-32(42-30)24-8-12-26(13-9-24)35(38)40-5-2/h6-17,20-22H,4-5,18-19H2,1-3H3
• InChIKey: YYMSHYXBIODENZ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 95.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate (CID 4736130) is ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(C=C3CC(C)CC(=Cc4ccc(-c5ccc(C(=O)OCC)cc5)o4)C3=O)o2)cc1.

What is the InChIKey of ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate?

The InChIKey is YYMSHYXBIODENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O7/c1-4-39-34(37)25-10-6-23(7-11-25)31-16-14-29(41-31)20-27-18-22(3)19-28(33(27)36)21-30-15-17-32(42-30)24-8-12-26(13-9-24)35(38)40-5-2/h6-17,20-22H,4-5,18-19H2,1-3H3.

What are the key properties of ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate?

ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate has a molecular weight of 564.63 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[3-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-methyl-2-oxocyclohexylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4736130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).