(E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide

C23H19Cl2N3O2 — CID 40785211

About (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 40785211) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide
• PubChem CID: 40785211
• Molecular Formula: C23H19Cl2N3O2
• Molecular Weight: 440.33 g/mol
• Exact Mass: 439.09
• IUPAC Name: (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide
• SMILES: C[C@H](NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C23H19Cl2N3O2/c1-15(26-22(29)12-11-16-6-5-13-30-16)23-27-20-9-2-3-10-21(20)28(23)14-17-18(24)7-4-8-19(17)25/h2-13,15H,14H2,1H3,(H,26,29)/b12-11+/t15-/m0/s1
• InChIKey: LAOSXDFJKGEUSY-RUMSDORHSA-N
• XLogP: 5.88
• TPSA: 60.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.33
LogP ≤ 5	5.88
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-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide (CID 40785211) is (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccco1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl.

What is the InChIKey of (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide?

The InChIKey is LAOSXDFJKGEUSY-RUMSDORHSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-15(26-22(29)12-11-16-6-5-13-30-16)23-27-20-9-2-3-10-21(20)28(23)14-17-18(24)7-4-8-19(17)25/h2-13,15H,14H2,1H3,(H,26,29)/b12-11+/t15-/m0/s1.

What are the key properties of (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide?

(E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 440.33 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(1S)-1-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 40785211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).