7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one

C20H20FNO3 — CID 11949580

IUPAC7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one
SMILESCC(C)NCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIInChI=1S/C20H20FNO3/c1-13(2)22-11-15-9-20(23)25-19-10-17(6-7-18(15)19)24-12-14-4-3-5-16(21)8-14/h3-10,13,22H,11-12H2,1-2H3
InChIKeyZLAYBKWUXUOENM-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.01
Rot. Bonds6

About 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one

7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one (PubChem CID 11949580) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one
PubChem CID11949580
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one
SMILESCC(C)NCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12
InChIInChI=1S/C20H20FNO3/c1-13(2)22-11-15-9-20(23)25-19-10-17(6-7-18(15)19)24-12-14-4-3-5-16(21)8-14/h3-10,13,22H,11-12H2,1-2H3
InChIKeyZLAYBKWUXUOENM-UHFFFAOYSA-N
XLogP4.01
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one?
The IUPAC name of 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one (CID 11949580) is 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one.
What is the SMILES notation for 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one?
The canonical SMILES for 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one is CC(C)NCc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12.
What is the InChIKey of 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one?
The InChIKey is ZLAYBKWUXUOENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-13(2)22-11-15-9-20(23)25-19-10-17(6-7-18(15)19)24-12-14-4-3-5-16(21)8-14/h3-10,13,22H,11-12H2,1-2H3.
What are the key properties of 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one?
7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one has a molecular weight of 341.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methoxy]-4-[(propan-2-ylamino)methyl]chromen-2-one is sourced from PubChem (CID 11949580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).