3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide

C26H22Cl2N2O3 — CID 5234591

About 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide

3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide (PubChem CID 5234591) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
• PubChem CID: 5234591
• Molecular Formula: C26H22Cl2N2O3
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.10
• IUPAC Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C
• InChI: InChI=1S/C26H22Cl2N2O3/c1-14-10-15(2)24-22(11-14)30-26(33-24)19-6-5-7-21(16(19)3)29-23(31)9-8-17-12-18(27)13-20(28)25(17)32-4/h5-13H,1-4H3,(H,29,31)
• InChIKey: ZAXXGARMFDNERR-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	7.39
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-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide (CID 5234591) is 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C.

What is the InChIKey of 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

The InChIKey is ZAXXGARMFDNERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-14-10-15(2)24-22(11-14)30-26(33-24)19-6-5-7-21(16(19)3)29-23(31)9-8-17-12-18(27)13-20(28)25(17)32-4/h5-13H,1-4H3,(H,29,31).

What are the key properties of 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide?

3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide has a molecular weight of 481.38 g/mol, XLogP of 7.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 5234591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).