N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C26H23ClN2O2 — CID 4567482

About N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 4567482) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 4567482
• Molecular Formula: C26H23ClN2O2
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.14
• IUPAC Name: N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: Cc1ccc2nc(-c3cc(NC(=O)C=Cc4ccc(C(C)C)cc4)ccc3Cl)oc2c1
• InChI: InChI=1S/C26H23ClN2O2/c1-16(2)19-8-5-18(6-9-19)7-13-25(30)28-20-10-11-22(27)21(15-20)26-29-23-12-4-17(3)14-24(23)31-26/h4-16H,1-3H3,(H,28,30)
• InChIKey: LUAIOQUWXKGGDU-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 4567482) is N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

What is the SMILES notation for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The canonical SMILES for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc2nc(-c3cc(NC(=O)C=Cc4ccc(C(C)C)cc4)ccc3Cl)oc2c1.

What is the InChIKey of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The InChIKey is LUAIOQUWXKGGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-16(2)19-8-5-18(6-9-19)7-13-25(30)28-20-10-11-22(27)21(15-20)26-29-23-12-4-17(3)14-24(23)31-26/h4-16H,1-3H3,(H,28,30).

What are the key properties of N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 430.94 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 4567482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).