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

C33H30ClN3O5 — CID 126407205

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

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126407205) has the molecular formula C33H30ClN3O5 and a molecular weight of 584.07 g/mol. Its IUPAC name is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126407205
• Molecular Formula: C33H30ClN3O5
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.19
• IUPAC Name: N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: COc1cc(Cl)cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OCc1ccccc1
• InChI: InChI=1S/C33H30ClN3O5/c1-22-9-10-23(2)37(22)27-11-13-28(14-12-27)40-21-29-15-16-30(42-29)33(38)36-35-19-25-17-26(34)18-31(39-3)32(25)41-20-24-7-5-4-6-8-24/h4-19H,20-21H2,1-3H3,(H,36,38)
• InChIKey: KQWJDTBNFVFVRX-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	7.27
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-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126407205) is N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cc(Cl)cc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OCc1ccccc1.

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

The InChIKey is KQWJDTBNFVFVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O5/c1-22-9-10-23(2)37(22)27-11-13-28(14-12-27)40-21-29-15-16-30(42-29)33(38)36-35-19-25-17-26(34)18-31(39-3)32(25)41-20-24-7-5-4-6-8-24/h4-19H,20-21H2,1-3H3,(H,36,38).

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

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 584.07 g/mol, XLogP of 7.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126407205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).