5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide

C29H26N2O3 — CID 4271036

About 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide (PubChem CID 4271036) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 4271036
• Molecular Formula: C29H26N2O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.19
• IUPAC Name: 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)o2)cc1C
• InChI: InChI=1S/C29H26N2O3/c1-17(2)21-9-12-26-24(16-21)31-29(34-26)20-7-10-23(11-8-20)30-28(32)27-14-13-25(33-27)22-6-5-18(3)19(4)15-22/h5-17H,1-4H3,(H,30,32)
• InChIKey: ACKGQPNEOZWTFQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide (CID 4271036) is 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide?

The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)Nc3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)o2)cc1C.

What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide?

The InChIKey is ACKGQPNEOZWTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-17(2)21-9-12-26-24(16-21)31-29(34-26)20-7-10-23(11-8-20)30-28(32)27-14-13-25(33-27)22-6-5-18(3)19(4)15-22/h5-17H,1-4H3,(H,30,32).

What are the key properties of 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide?

5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 4271036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).