3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one

C26H21FO5 — CID 89126164

IUPAC3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one
SMILESC=C(OCCOc1ccc(F)cc1)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C26H21FO5/c1-17(30-14-15-31-21-12-10-20(27)11-13-21)19-8-6-18(7-9-19)16-23-25(28)22-4-2-3-5-24(22)32-26(23)29/h2-13,28H,1,14-16H2
InChIKeyRAYBAMYIDZWIQZ-UHFFFAOYSA-N
MW432.45 g/mol
LogP5.29
Rot. Bonds8

About 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one

3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one (PubChem CID 89126164) has the molecular formula C26H21FO5 and a molecular weight of 432.45 g/mol. Its IUPAC name is 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one
PubChem CID89126164
Molecular FormulaC26H21FO5
Molecular Weight432.45 g/mol
Exact Mass432.14
IUPAC Name3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one
SMILESC=C(OCCOc1ccc(F)cc1)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C26H21FO5/c1-17(30-14-15-31-21-12-10-20(27)11-13-21)19-8-6-18(7-9-19)16-23-25(28)22-4-2-3-5-24(22)32-26(23)29/h2-13,28H,1,14-16H2
InChIKeyRAYBAMYIDZWIQZ-UHFFFAOYSA-N
XLogP5.29
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one (CID 89126164) is 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one is C=C(OCCOc1ccc(F)cc1)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one?
The InChIKey is RAYBAMYIDZWIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FO5/c1-17(30-14-15-31-21-12-10-20(27)11-13-21)19-8-6-18(7-9-19)16-23-25(28)22-4-2-3-5-24(22)32-26(23)29/h2-13,28H,1,14-16H2.
What are the key properties of 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one?
3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one has a molecular weight of 432.45 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-(4-fluorophenoxy)ethoxy]ethenyl]phenyl]methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 89126164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).