5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide

C32H35N3O5 — CID 126407890

About 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide (PubChem CID 126407890) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide
• PubChem CID: 126407890
• Molecular Formula: C32H35N3O5
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.26
• IUPAC Name: 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide
• SMILES: C=CCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OC(C)C
• InChI: InChI=1S/C32H35N3O5/c1-7-8-25-17-24(18-30(37-6)31(25)39-21(2)3)19-33-34-32(36)29-16-15-28(40-29)20-38-27-13-11-26(12-14-27)35-22(4)9-10-23(35)5/h7,9-19,21H,1,8,20H2,2-6H3,(H,34,36)/b33-19+
• InChIKey: MQRVCXZYQTUWDJ-HNSNBQBZSA-N
• XLogP: 6.55
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.55
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide?

The IUPAC name of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide (CID 126407890) is 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide.

What is the SMILES notation for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide?

The canonical SMILES for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide is C=CCc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(OC)c1OC(C)C.

What is the InChIKey of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide?

The InChIKey is MQRVCXZYQTUWDJ-HNSNBQBZSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-7-8-25-17-24(18-30(37-6)31(25)39-21(2)3)19-33-34-32(36)29-16-15-28(40-29)20-38-27-13-11-26(12-14-27)35-22(4)9-10-23(35)5/h7,9-19,21H,1,8,20H2,2-6H3,(H,34,36)/b33-19+.

What are the key properties of 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide?

5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]-N-[(E)-(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]furan-2-carboxamide is sourced from PubChem (CID 126407890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).