N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C23H15Cl3N2O2 — CID 5010027

About N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide

N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 5010027) has the molecular formula C23H15Cl3N2O2 and a molecular weight of 457.74 g/mol. Its IUPAC name is N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 5010027
• Molecular Formula: C23H15Cl3N2O2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 456.02
• IUPAC Name: N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)C=Cc4ccc(Cl)cc4Cl)c3)nc2c1
• InChI: InChI=1S/C23H15Cl3N2O2/c1-13-2-8-21-20(10-13)28-23(30-21)15-4-7-17(25)19(11-15)27-22(29)9-5-14-3-6-16(24)12-18(14)26/h2-12H,1H3,(H,27,29)
• InChIKey: OSXDFGYIYCZWMI-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	7.42
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-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 5010027) is N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)C=Cc4ccc(Cl)cc4Cl)c3)nc2c1.

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

The InChIKey is OSXDFGYIYCZWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O2/c1-13-2-8-21-20(10-13)28-23(30-21)15-4-7-17(25)19(11-15)27-22(29)9-5-14-3-6-16(24)12-18(14)26/h2-12H,1H3,(H,27,29).

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

N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 457.74 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 5010027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).