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

C26H14Cl4N2O3 — CID 17318885

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

(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17318885) has the molecular formula C26H14Cl4N2O3 and a molecular weight of 544.22 g/mol. Its IUPAC name is (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17318885
• Molecular Formula: C26H14Cl4N2O3
• Molecular Weight: 544.22 g/mol
• Exact Mass: 541.98
• IUPAC Name: (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
• InChI: InChI=1S/C26H14Cl4N2O3/c27-16-9-15(10-17(28)12-16)23-7-3-19(34-23)4-8-25(33)31-18-2-6-24-22(13-18)32-26(35-24)14-1-5-20(29)21(30)11-14/h1-13H,(H,31,33)/b8-4+
• InChIKey: SGSKHRZVSUHDCF-XBXARRHUSA-N
• XLogP: 9.02
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.22
LogP ≤ 5	9.02
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 (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17318885) is (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.

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

The InChIKey is SGSKHRZVSUHDCF-XBXARRHUSA-N. The full InChI is InChI=1S/C26H14Cl4N2O3/c27-16-9-15(10-17(28)12-16)23-7-3-19(34-23)4-8-25(33)31-18-2-6-24-22(13-18)32-26(35-24)14-1-5-20(29)21(30)11-14/h1-13H,(H,31,33)/b8-4+.

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

(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 544.22 g/mol, XLogP of 9.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17318885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).