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

C19H18FNO3 — CID 52936334

IUPAC3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one
SMILESCN(C)c1ccc(-c2cc3cc(OCCF)ccc3oc2=O)cc1
InChIInChI=1S/C19H18FNO3/c1-21(2)15-5-3-13(4-6-15)17-12-14-11-16(23-10-9-20)7-8-18(14)24-19(17)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyYZOZLLOQVLMWIJ-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.87
Rot. Bonds5

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

3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one (PubChem CID 52936334) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one
PubChem CID52936334
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one
SMILESCN(C)c1ccc(-c2cc3cc(OCCF)ccc3oc2=O)cc1
InChIInChI=1S/C19H18FNO3/c1-21(2)15-5-3-13(4-6-15)17-12-14-11-16(23-10-9-20)7-8-18(14)24-19(17)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyYZOZLLOQVLMWIJ-UHFFFAOYSA-N
XLogP3.87
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
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 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one (CID 52936334) is 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one is CN(C)c1ccc(-c2cc3cc(OCCF)ccc3oc2=O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one?
The InChIKey is YZOZLLOQVLMWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-21(2)15-5-3-13(4-6-15)17-12-14-11-16(23-10-9-20)7-8-18(14)24-19(17)22/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one?
3-[4-(dimethylamino)phenyl]-6-(2-fluoroethoxy)chromen-2-one has a molecular weight of 327.36 g/mol, XLogP of 3.87, 5 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-(2-fluoroethoxy)chromen-2-one is sourced from PubChem (CID 52936334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).