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

C33H28Cl2N4O5 — CID 126406892

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

N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126406892) has the molecular formula C33H28Cl2N4O5 and a molecular weight of 631.52 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126406892
• Molecular Formula: C33H28Cl2N4O5
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.14
• IUPAC Name: N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)cc3)o2)cc1
• InChI: InChI=1S/C33H28Cl2N4O5/c1-21-3-4-22(2)39(21)27-10-12-28(13-11-27)42-19-29-14-16-31(44-29)33(41)38-36-18-23-17-25(35)7-15-30(23)43-20-32(40)37-26-8-5-24(34)6-9-26/h3-18H,19-20H2,1-2H3,(H,37,40)(H,38,41)/b36-18+
• InChIKey: KAIACARQPWCCAJ-IZYHBKOJSA-N
• XLogP: 7.35
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
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)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126406892) is N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)ccc3OCC(=O)Nc3ccc(Cl)cc3)o2)cc1.

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

The InChIKey is KAIACARQPWCCAJ-IZYHBKOJSA-N. The full InChI is InChI=1S/C33H28Cl2N4O5/c1-21-3-4-22(2)39(21)27-10-12-28(13-11-27)42-19-29-14-16-31(44-29)33(41)38-36-18-23-17-25(35)7-15-30(23)43-20-32(40)37-26-8-5-24(34)6-9-26/h3-18H,19-20H2,1-2H3,(H,37,40)(H,38,41)/b36-18+.

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

N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 631.52 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126406892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).