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

C27H26ClN3O5 — CID 126405830

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

N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405830) has the molecular formula C27H26ClN3O5 and a molecular weight of 507.97 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126405830
• Molecular Formula: C27H26ClN3O5
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Cl)c1OC
• InChI: InChI=1S/C27H26ClN3O5/c1-17-5-6-18(2)31(17)20-7-9-21(10-8-20)35-16-22-11-12-24(36-22)27(32)30-29-15-19-13-23(28)26(34-4)25(14-19)33-3/h5-15H,16H2,1-4H3,(H,30,32)/b29-15+
• InChIKey: SHCFCZZYMTXAJW-WKULSOCRSA-N
• XLogP: 5.70
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• 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	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405830) is N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Cl)c1OC.

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

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

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

N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 507.97 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).