N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C34H30Cl2N4O5 — CID 126409117

About N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126409117) has the molecular formula C34H30Cl2N4O5 and a molecular weight of 645.54 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126409117
• Molecular Formula: C34H30Cl2N4O5
• Molecular Weight: 645.54 g/mol
• Exact Mass: 644.16
• IUPAC Name: N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)cc2Cl)cc1
• InChI: InChI=1S/C34H30Cl2N4O5/c1-21-4-8-25(9-5-21)38-32(41)20-44-33-29(35)16-24(17-30(33)36)18-37-39-34(42)31-15-14-28(45-31)19-43-27-12-10-26(11-13-27)40-22(2)6-7-23(40)3/h4-18H,19-20H2,1-3H3,(H,38,41)(H,39,42)/b37-18+
• InChIKey: QOJYIAQANADLKL-RQRWGXNHSA-N
• XLogP: 7.66
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.54
LogP ≤ 5	7.66
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)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126409117) is N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is Cc1ccc(NC(=O)COc2c(Cl)cc(/C=N/NC(=O)c3ccc(COc4ccc(-n5c(C)ccc5C)cc4)o3)cc2Cl)cc1.

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

The InChIKey is QOJYIAQANADLKL-RQRWGXNHSA-N. The full InChI is InChI=1S/C34H30Cl2N4O5/c1-21-4-8-25(9-5-21)38-32(41)20-44-33-29(35)16-24(17-30(33)36)18-37-39-34(42)31-15-14-28(45-31)19-43-27-12-10-26(11-13-27)40-22(2)6-7-23(40)3/h4-18H,19-20H2,1-3H3,(H,38,41)(H,39,42)/b37-18+.

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

N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 645.54 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126409117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).