(E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one

C22H19ClF2N4O2 — CID 14706497

About (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one (PubChem CID 14706497) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one
• PubChem CID: 14706497
• Molecular Formula: C22H19ClF2N4O2
• Molecular Weight: 444.87 g/mol
• Exact Mass: 444.12
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one
• SMILES: CC1N(C(=O)/C=C/c2ccc(Cl)cc2)COC1(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H19ClF2N4O2/c1-15-22(11-28-13-26-12-27-28,19-8-7-18(24)10-20(19)25)31-14-29(15)21(30)9-4-16-2-5-17(23)6-3-16/h2-10,12-13,15H,11,14H2,1H3/b9-4+
• InChIKey: NBLJLENYBRTFNW-RUDMXATFSA-N
• XLogP: 4.02
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.87
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one (CID 14706497) is (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one is CC1N(C(=O)/C=C/c2ccc(Cl)cc2)COC1(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one?

The InChIKey is NBLJLENYBRTFNW-RUDMXATFSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-15-22(11-28-13-26-12-27-28,19-8-7-18(24)10-20(19)25)31-14-29(15)21(30)9-4-16-2-5-17(23)6-3-16/h2-10,12-13,15H,11,14H2,1H3/b9-4+.

What are the key properties of (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one?

(E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one has a molecular weight of 444.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-1-[5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 14706497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).