N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C27H26ClN3O5 — CID 137147685

About N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 137147685) has the molecular formula C27H26ClN3O5 and a molecular weight of 507.97 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 137147685
• Molecular Formula: C27H26ClN3O5
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Cl)c1O
• InChI: InChI=1S/C27H26ClN3O5/c1-4-34-25-14-19(13-23(28)26(25)32)15-29-30-27(33)24-12-11-22(36-24)16-35-21-9-7-20(8-10-21)31-17(2)5-6-18(31)3/h5-15,32H,4,16H2,1-3H3,(H,30,33)/b29-15+
• InChIKey: KDGPRJQMXIJFOE-WKULSOCRSA-N
• XLogP: 5.79
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.97
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 137147685) is N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Cl)c1O.

What is the InChIKey of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The InChIKey is KDGPRJQMXIJFOE-WKULSOCRSA-N. The full InChI is InChI=1S/C27H26ClN3O5/c1-4-34-25-14-19(13-23(28)26(25)32)15-29-30-27(33)24-12-11-22(36-24)16-35-21-9-7-20(8-10-21)31-17(2)5-6-18(31)3/h5-15,32H,4,16H2,1-3H3,(H,30,33)/b29-15+.

What are the key properties of N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 507.97 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 137147685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).