3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C28H20Cl2N2O3 — CID 4025058

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 4025058) has the molecular formula C28H20Cl2N2O3 and a molecular weight of 503.39 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 4025058
• Molecular Formula: C28H20Cl2N2O3
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: Cc1cc2nc(-c3ccc(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)cc3)oc2cc1C
• InChI: InChI=1S/C28H20Cl2N2O3/c1-16-14-23-25(15-17(16)2)35-28(32-23)18-6-8-19(9-7-18)31-26(33)13-11-20-10-12-24(34-20)21-4-3-5-22(29)27(21)30/h3-15H,1-2H3,(H,31,33)
• InChIKey: GKSLIXGKNSKPTP-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 4025058) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is Cc1cc2nc(-c3ccc(NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)cc3)oc2cc1C.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is GKSLIXGKNSKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O3/c1-16-14-23-25(15-17(16)2)35-28(32-23)18-6-8-19(9-7-18)31-26(33)13-11-20-10-12-24(34-20)21-4-3-5-22(29)27(21)30/h3-15H,1-2H3,(H,31,33).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 503.39 g/mol, XLogP of 8.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 4025058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).