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

C29H30ClN3O5 — CID 126404546

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

N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (PubChem CID 126404546) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• PubChem CID: 126404546
• Molecular Formula: C29H30ClN3O5
• Molecular Weight: 536.03 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C29H30ClN3O5/c1-18(2)37-28-25(30)14-21(15-27(28)35-5)16-31-32-29(34)26-13-12-24(38-26)17-36-23-10-8-22(9-11-23)33-19(3)6-7-20(33)4/h6-16,18H,17H2,1-5H3,(H,32,34)/b31-16+
• InChIKey: MXUANVYEBHFWTM-WCMJOSRZSA-N
• XLogP: 6.48
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.03
LogP ≤ 5	6.48
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide (CID 126404546) is N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is COc1cc(/C=N/NC(=O)c2ccc(COc3ccc(-n4c(C)ccc4C)cc3)o2)cc(Cl)c1OC(C)C.

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

The InChIKey is MXUANVYEBHFWTM-WCMJOSRZSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-18(2)37-28-25(30)14-21(15-27(28)35-5)16-31-32-29(34)26-13-12-24(38-26)17-36-23-10-8-22(9-11-23)33-19(3)6-7-20(33)4/h6-16,18H,17H2,1-5H3,(H,32,34)/b31-16+.

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

N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide has a molecular weight of 536.03 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide is sourced from PubChem (CID 126404546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).