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

C29H29Cl2N3O4 — CID 126405658

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

N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405658) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126405658
• Molecular Formula: C29H29Cl2N3O4
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.15
• IUPAC Name: N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]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)c(OC(C)(C)C)c(Cl)c3)o2)cc1
• InChI: InChI=1S/C29H29Cl2N3O4/c1-18-6-7-19(2)34(18)21-8-10-22(11-9-21)36-17-23-12-13-26(37-23)28(35)33-32-16-20-14-24(30)27(25(31)15-20)38-29(3,4)5/h6-16H,17H2,1-5H3,(H,33,35)/b32-16+
• InChIKey: GLWJNHDSWWYSNF-KPGMTVGESA-N
• XLogP: 7.51
• TPSA: 77.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405658) is N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]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-methylpropan-2-yl)oxy]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)c(OC(C)(C)C)c(Cl)c3)o2)cc1.

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

The InChIKey is GLWJNHDSWWYSNF-KPGMTVGESA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c1-18-6-7-19(2)34(18)21-8-10-22(11-9-21)36-17-23-12-13-26(37-23)28(35)33-32-16-20-14-24(30)27(25(31)15-20)38-29(3,4)5/h6-16H,17H2,1-5H3,(H,33,35)/b32-16+.

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

N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 554.47 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).