6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one

C22H21FO5 — CID 14985919

IUPAC6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4oc(=O)ccc4c3)c2)CCOCC1
InChIInChI=1S/C22H21FO5/c1-25-22(6-8-26-9-7-22)17-11-18(23)13-19(12-17)27-14-15-2-4-20-16(10-15)3-5-21(24)28-20/h2-5,10-13H,6-9,14H2,1H3
InChIKeyZKFXVONAFJUDHM-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.16
Rot. Bonds5

About 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one

6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one (PubChem CID 14985919) has the molecular formula C22H21FO5 and a molecular weight of 384.40 g/mol. Its IUPAC name is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one.

Molecular Properties

Compound Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one
PubChem CID14985919
Molecular FormulaC22H21FO5
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one
SMILESCOC1(c2cc(F)cc(OCc3ccc4oc(=O)ccc4c3)c2)CCOCC1
InChIInChI=1S/C22H21FO5/c1-25-22(6-8-26-9-7-22)17-11-18(23)13-19(12-17)27-14-15-2-4-20-16(10-15)3-5-21(24)28-20/h2-5,10-13H,6-9,14H2,1H3
InChIKeyZKFXVONAFJUDHM-UHFFFAOYSA-N
XLogP4.16
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.16
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 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one?
The IUPAC name of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one (CID 14985919) is 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one.
What is the SMILES notation for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one?
The canonical SMILES for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one is COC1(c2cc(F)cc(OCc3ccc4oc(=O)ccc4c3)c2)CCOCC1.
What is the InChIKey of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one?
The InChIKey is ZKFXVONAFJUDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5/c1-25-22(6-8-26-9-7-22)17-11-18(23)13-19(12-17)27-14-15-2-4-20-16(10-15)3-5-21(24)28-20/h2-5,10-13H,6-9,14H2,1H3.
What are the key properties of 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one?
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one has a molecular weight of 384.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]chromen-2-one is sourced from PubChem (CID 14985919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).