N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

C34H31N3O7 — CID 126405988

About N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide

N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126405988) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126405988
• Molecular Formula: C34H31N3O7
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: COc1cccc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H31N3O7/c1-22-7-8-23(2)37(22)26-10-12-27(13-11-26)40-20-28-14-16-31(44-28)34(38)36-35-18-25-5-4-6-30(39-3)33(25)41-19-24-9-15-29-32(17-24)43-21-42-29/h4-18H,19-21H2,1-3H3,(H,36,38)
• InChIKey: HCVVNUFWECCQKP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 105.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide?

The IUPAC name of N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126405988) is N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cccc(C=NNC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)c1OCc1ccc2c(c1)OCO2.

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

The InChIKey is HCVVNUFWECCQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O7/c1-22-7-8-23(2)37(22)26-10-12-27(13-11-26)40-20-28-14-16-31(44-28)34(38)36-35-18-25-5-4-6-30(39-3)33(25)41-19-24-9-15-29-32(17-24)43-21-42-29/h4-18H,19-21H2,1-3H3,(H,36,38).

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

N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-methoxyphenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126405988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).