ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate

C34H32N2O5S — CID 137130860

About ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate (PubChem CID 137130860) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
• PubChem CID: 137130860
• Molecular Formula: C34H32N2O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.20
• IUPAC Name: ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc(Oc4ccc(OC)cc4)cc3)c2C)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C34H32N2O5S/c1-6-40-34(38)31-32(37)30(42-33(31)35-25-9-7-21(2)8-10-25)20-24-19-22(3)36(23(24)4)26-11-13-28(14-12-26)41-29-17-15-27(39-5)16-18-29/h7-20,37H,6H2,1-5H3/b30-20-,35-33-
• InChIKey: BXVABUBRCTUNKT-BWXRHPMMSA-N
• XLogP: 8.40
• TPSA: 82.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate (CID 137130860) is ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc(Oc4ccc(OC)cc4)cc3)c2C)S/C1=N\c1ccc(C)cc1.

What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?

The InChIKey is BXVABUBRCTUNKT-BWXRHPMMSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-6-40-34(38)31-32(37)30(42-33(31)35-25-9-7-21(2)8-10-25)20-24-19-22(3)36(23(24)4)26-11-13-28(14-12-26)41-29-17-15-27(39-5)16-18-29/h7-20,37H,6H2,1-5H3/b30-20-,35-33-.

What are the key properties of ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate?

ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate has a molecular weight of 580.71 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137130860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).