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

C23H15Cl3N2O3 — CID 3959456

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

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 3959456) has the molecular formula C23H15Cl3N2O3 and a molecular weight of 473.74 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 3959456
• Molecular Formula: C23H15Cl3N2O3
• Molecular Weight: 473.74 g/mol
• Exact Mass: 472.01
• IUPAC Name: N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl
• InChI: InChI=1S/C23H15Cl3N2O3/c1-30-22-13(10-15(24)12-17(22)26)7-9-21(29)27-19-11-14(6-8-16(19)25)23-28-18-4-2-3-5-20(18)31-23/h2-12H,1H3,(H,27,29)
• InChIKey: DZDFZUOKLYJNGG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.74
LogP ≤ 5	7.12
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 N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 3959456) is N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1cc(-c2nc3ccccc3o2)ccc1Cl.

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

The InChIKey is DZDFZUOKLYJNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O3/c1-30-22-13(10-15(24)12-17(22)26)7-9-21(29)27-19-11-14(6-8-16(19)25)23-28-18-4-2-3-5-20(18)31-23/h2-12H,1H3,(H,27,29).

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

N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 473.74 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3959456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).