8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one

C22H21FO5 — CID 86651375

IUPAC8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OC3CCCCO3)c(OCCF)c2o1
InChIInChI=1S/C22H21FO5/c23-11-13-26-22-18(27-20-8-4-5-12-25-20)10-9-16-17(14-19(24)28-21(16)22)15-6-2-1-3-7-15/h1-3,6-7,9-10,14,20H,4-5,8,11-13H2
InChIKeyNMBSTELTBLTFHT-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.71
Rot. Bonds6

About 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one

8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one (PubChem CID 86651375) has the molecular formula C22H21FO5 and a molecular weight of 384.40 g/mol. Its IUPAC name is 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one
PubChem CID86651375
Molecular FormulaC22H21FO5
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one
SMILESO=c1cc(-c2ccccc2)c2ccc(OC3CCCCO3)c(OCCF)c2o1
InChIInChI=1S/C22H21FO5/c23-11-13-26-22-18(27-20-8-4-5-12-25-20)10-9-16-17(14-19(24)28-21(16)22)15-6-2-1-3-7-15/h1-3,6-7,9-10,14,20H,4-5,8,11-13H2
InChIKeyNMBSTELTBLTFHT-UHFFFAOYSA-N
XLogP4.71
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one?
The IUPAC name of 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one (CID 86651375) is 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one.
What is the SMILES notation for 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one?
The canonical SMILES for 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one is O=c1cc(-c2ccccc2)c2ccc(OC3CCCCO3)c(OCCF)c2o1.
What is the InChIKey of 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one?
The InChIKey is NMBSTELTBLTFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5/c23-11-13-26-22-18(27-20-8-4-5-12-25-20)10-9-16-17(14-19(24)28-21(16)22)15-6-2-1-3-7-15/h1-3,6-7,9-10,14,20H,4-5,8,11-13H2.
What are the key properties of 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one?
8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one has a molecular weight of 384.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoroethoxy)-7-(oxan-2-yloxy)-4-phenylchromen-2-one is sourced from PubChem (CID 86651375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).