(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one

C38H31FO4 — CID 23534683

About (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one

(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 23534683) has the molecular formula C38H31FO4 and a molecular weight of 570.66 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
• PubChem CID: 23534683
• Molecular Formula: C38H31FO4
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.22
• IUPAC Name: (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
• SMILES: C=C(C)c1ccc(Oc2ccc(-c3ccc(OCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H31FO4/c1-27(2)29-8-20-36(21-9-29)43-37-22-12-31(13-23-37)30-10-18-35(19-11-30)42-26-25-41-34-16-3-28(4-17-34)5-24-38(40)32-6-14-33(39)15-7-32/h3-24H,1,25-26H2,2H3/b24-5+
• InChIKey: YZIFYTBBQMAQRX-ZXKDJJQISA-N
• XLogP: 9.67
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one (CID 23534683) is (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one is C=C(C)c1ccc(Oc2ccc(-c3ccc(OCCOc4ccc(/C=C/C(=O)c5ccc(F)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?

The InChIKey is YZIFYTBBQMAQRX-ZXKDJJQISA-N. The full InChI is InChI=1S/C38H31FO4/c1-27(2)29-8-20-36(21-9-29)43-37-22-12-31(13-23-37)30-10-18-35(19-11-30)42-26-25-41-34-16-3-28(4-17-34)5-24-38(40)32-6-14-33(39)15-7-32/h3-24H,1,25-26H2,2H3/b24-5+.

What are the key properties of (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one?

(E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 570.66 g/mol, XLogP of 9.67, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-fluorophenyl)-3-[4-[2-[4-[4-(4-prop-1-en-2-ylphenoxy)phenyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 23534683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).