3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one

C20H20FNO3 — CID 52936335

IUPAC3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one
SMILESCN(C)c1ccc(-c2cc3cc(OCCCF)ccc3oc2=O)cc1
InChIInChI=1S/C20H20FNO3/c1-22(2)16-6-4-14(5-7-16)18-13-15-12-17(24-11-3-10-21)8-9-19(15)25-20(18)23/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyFAFQBCGHEZULIT-UHFFFAOYSA-N
MW341.38 g/mol
LogP4.26
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one

3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one (PubChem CID 52936335) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one
PubChem CID52936335
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one
SMILESCN(C)c1ccc(-c2cc3cc(OCCCF)ccc3oc2=O)cc1
InChIInChI=1S/C20H20FNO3/c1-22(2)16-6-4-14(5-7-16)18-13-15-12-17(24-11-3-10-21)8-9-19(15)25-20(18)23/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyFAFQBCGHEZULIT-UHFFFAOYSA-N
XLogP4.26
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one (CID 52936335) is 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one is CN(C)c1ccc(-c2cc3cc(OCCCF)ccc3oc2=O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one?
The InChIKey is FAFQBCGHEZULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-22(2)16-6-4-14(5-7-16)18-13-15-12-17(24-11-3-10-21)8-9-19(15)25-20(18)23/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one?
3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one has a molecular weight of 341.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-6-(3-fluoropropoxy)chromen-2-one is sourced from PubChem (CID 52936335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).