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

C29H27ClN4O5 — CID 126410390

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

N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126410390) has the molecular formula C29H27ClN4O5 and a molecular weight of 547.01 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126410390
• Molecular Formula: C29H27ClN4O5
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]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)c1OCC#N
• InChI: InChI=1S/C29H27ClN4O5/c1-4-36-27-16-21(15-25(30)28(27)37-14-13-31)17-32-33-29(35)26-12-11-24(39-26)18-38-23-9-7-22(8-10-23)34-19(2)5-6-20(34)3/h5-12,15-17H,4,14,18H2,1-3H3,(H,33,35)/b32-17+
• InChIKey: VNDIDBIWBKDTJD-VTNSRFBWSA-N
• XLogP: 5.98
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	5.98
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126410390) is N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]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)c1OCC#N.

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

The InChIKey is VNDIDBIWBKDTJD-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H27ClN4O5/c1-4-36-27-16-21(15-25(30)28(27)37-14-13-31)17-32-33-29(35)26-12-11-24(39-26)18-38-23-9-7-22(8-10-23)34-19(2)5-6-20(34)3/h5-12,15-17H,4,14,18H2,1-3H3,(H,33,35)/b32-17+.

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

N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 547.01 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-chloro-4-(cyanomethoxy)-5-ethoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126410390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).