3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

C25H20Cl2N2O3 — CID 3673753

About 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide

3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 3673753) has the molecular formula C25H20Cl2N2O3 and a molecular weight of 467.35 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 3673753
• Molecular Formula: C25H20Cl2N2O3
• Molecular Weight: 467.35 g/mol
• Exact Mass: 466.09
• IUPAC Name: 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1
• InChI: InChI=1S/C25H20Cl2N2O3/c1-14-10-15(2)23-21(11-14)29-25(32-23)16-4-7-19(8-5-16)28-22(30)9-6-17-12-18(26)13-20(27)24(17)31-3/h4-13H,1-3H3,(H,28,30)
• InChIKey: LAJFVIIMUDAJPD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.35
LogP ≤ 5	7.08
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-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 3673753) is 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1.

What is the InChIKey of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is LAJFVIIMUDAJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3/c1-14-10-15(2)23-21(11-14)29-25(32-23)16-4-7-19(8-5-16)28-22(30)9-6-17-12-18(26)13-20(27)24(17)31-3/h4-13H,1-3H3,(H,28,30).

What are the key properties of 3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?

3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 467.35 g/mol, XLogP of 7.08, 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-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 3673753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).