(E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one

C34H37F2N3O4 — CID 71491340

About (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one

(E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one (PubChem CID 71491340) has the molecular formula C34H37F2N3O4 and a molecular weight of 589.68 g/mol. Its IUPAC name is (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one
• PubChem CID: 71491340
• Molecular Formula: C34H37F2N3O4
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.28
• IUPAC Name: (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one
• SMILES: CCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1
• InChI: InChI=1S/C34H37F2N3O4/c1-2-3-4-5-6-7-20-42-29-14-8-26(9-15-29)10-19-33(40)27-11-16-30(17-12-27)43-23-34(41,22-39-25-37-24-38-39)31-18-13-28(35)21-32(31)36/h8-19,21,24-25,41H,2-7,20,22-23H2,1H3/b19-10+
• InChIKey: BHMWFBJXOJIZHB-VXLYETTFSA-N
• XLogP: 7.16
• TPSA: 86.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one (CID 71491340) is (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one is CCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCC(O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1.

What is the InChIKey of (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one?

The InChIKey is BHMWFBJXOJIZHB-VXLYETTFSA-N. The full InChI is InChI=1S/C34H37F2N3O4/c1-2-3-4-5-6-7-20-42-29-14-8-26(9-15-29)10-19-33(40)27-11-16-30(17-12-27)43-23-34(41,22-39-25-37-24-38-39)31-18-13-28(35)21-32(31)36/h8-19,21,24-25,41H,2-7,20,22-23H2,1H3/b19-10+.

What are the key properties of (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one?

(E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one has a molecular weight of 589.68 g/mol, XLogP of 7.16, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-3-(4-octoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71491340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).