N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide

C31H32N2O5 — CID 21047778

About N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide

N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide (PubChem CID 21047778) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
• PubChem CID: 21047778
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide
• SMILES: COc1cc(OC)c(Cc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)o2)c(OC)c1
• InChI: InChI=1S/C31H32N2O5/c1-33(2)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)32-31(34)28-17-16-25(38-28)18-27-29(36-4)19-26(35-3)20-30(27)37-5/h6-17,19-20H,18H2,1-5H3,(H,32,34)/b7-6+
• InChIKey: YSVGLYNQVOEKOV-VOTSOKGWSA-N
• XLogP: 6.38
• TPSA: 73.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide?

The IUPAC name of N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide (CID 21047778) is N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide?

The canonical SMILES for N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide is COc1cc(OC)c(Cc2ccc(C(=O)Nc3ccc(/C=C/c4ccc(N(C)C)cc4)cc3)o2)c(OC)c1.

What is the InChIKey of N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide?

The InChIKey is YSVGLYNQVOEKOV-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-33(2)24-14-10-22(11-15-24)7-6-21-8-12-23(13-9-21)32-31(34)28-17-16-25(38-28)18-27-29(36-4)19-26(35-3)20-30(27)37-5/h6-17,19-20H,18H2,1-5H3,(H,32,34)/b7-6+.

What are the key properties of N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide?

N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-5-[(2,4,6-trimethoxyphenyl)methyl]furan-2-carboxamide is sourced from PubChem (CID 21047778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).