3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one

C23H17FO3 — CID 57066229

IUPAC3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C23H17FO3/c1-14(21-22(25)19-4-2-3-5-20(19)27-23(21)26)15-6-8-16(9-7-15)17-10-12-18(24)13-11-17/h2-14,25H,1H3
InChIKeyXXPYSZAISXFLFW-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.46
Rot. Bonds3

About 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one

3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one (PubChem CID 57066229) has the molecular formula C23H17FO3 and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one
PubChem CID57066229
Molecular FormulaC23H17FO3
Molecular Weight360.38 g/mol
Exact Mass360.12
IUPAC Name3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C23H17FO3/c1-14(21-22(25)19-4-2-3-5-20(19)27-23(21)26)15-6-8-16(9-7-15)17-10-12-18(24)13-11-17/h2-14,25H,1H3
InChIKeyXXPYSZAISXFLFW-UHFFFAOYSA-N
XLogP5.46
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one (CID 57066229) is 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one is CC(c1ccc(-c2ccc(F)cc2)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one?
The InChIKey is XXPYSZAISXFLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO3/c1-14(21-22(25)19-4-2-3-5-20(19)27-23(21)26)15-6-8-16(9-7-15)17-10-12-18(24)13-11-17/h2-14,25H,1H3.
What are the key properties of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one?
3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one has a molecular weight of 360.38 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 57066229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).