(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide

C26H15Cl3N2O2 — CID 17117145

About (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 17117145) has the molecular formula C26H15Cl3N2O2 and a molecular weight of 493.78 g/mol. Its IUPAC name is (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 17117145
• Molecular Formula: C26H15Cl3N2O2
• Molecular Weight: 493.78 g/mol
• Exact Mass: 492.02
• IUPAC Name: (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1
• InChI: InChI=1S/C26H15Cl3N2O2/c27-16-9-7-15(22(29)13-16)8-12-25(32)30-17-10-11-24-23(14-17)31-26(33-24)20-5-1-4-19-18(20)3-2-6-21(19)28/h1-14H,(H,30,32)/b12-8+
• InChIKey: LNXSNTWRXNCWQA-XYOKQWHBSA-N
• XLogP: 8.26
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.78
LogP ≤ 5	8.26
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 (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 17117145) is (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1.

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

The InChIKey is LNXSNTWRXNCWQA-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H15Cl3N2O2/c27-16-9-7-15(22(29)13-16)8-12-25(32)30-17-10-11-24-23(14-17)31-26(33-24)20-5-1-4-19-18(20)3-2-6-21(19)28/h1-14H,(H,30,32)/b12-8+.

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

(E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 493.78 g/mol, XLogP of 8.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 17117145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).