[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate

C21H12FNO4 — CID 140506613

IUPAC[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(-c2cc(=O)c3cccc(F)c3o2)cc1)c1cccnc1
InChIInChI=1S/C21H12FNO4/c22-17-5-1-4-16-18(24)11-19(27-20(16)17)13-6-8-15(9-7-13)26-21(25)14-3-2-10-23-12-14/h1-12H
InChIKeyHYKMAIVUOPUMHK-UHFFFAOYSA-N
MW361.33 g/mol
LogP4.21
Rot. Bonds3

About [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate

[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate (PubChem CID 140506613) has the molecular formula C21H12FNO4 and a molecular weight of 361.33 g/mol. Its IUPAC name is [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
PubChem CID140506613
Molecular FormulaC21H12FNO4
Molecular Weight361.33 g/mol
Exact Mass361.08
IUPAC Name[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(-c2cc(=O)c3cccc(F)c3o2)cc1)c1cccnc1
InChIInChI=1S/C21H12FNO4/c22-17-5-1-4-16-18(24)11-19(27-20(16)17)13-6-8-15(9-7-13)26-21(25)14-3-2-10-23-12-14/h1-12H
InChIKeyHYKMAIVUOPUMHK-UHFFFAOYSA-N
XLogP4.21
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506708
[4-(4,8-dioxo-5H-pyrano[3,2-b]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506802
[4-(3,8-dioxo-4H-pyrano[2,3-b]pyrazin-6-yl)phenyl] pyridine-3-carboxylate
CID 140506791
[4-[(2-phenylchromen-4-ylidene)amino]phenyl] pyridine-3-carboxylate
CID 23411845
[3-(ethoxycarbonylamino)-5-fluoro-4-(4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate
CID 140506704
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
[4-(ethoxycarbonylamino)-5-(8-hydroxy-4-oxochromen-2-yl)-2-pyridinyl] pyridine-3-carboxylate
CID 140506720
(7-hydroxy-4-oxo-2-phenylchromen-8-yl) pyridine-4-carboxylate
CID 146347181
[4-oxo-3-(4-phenylphenoxy)chromen-7-yl] pyridine-3-carboxylate
CID 2245682
[4-(8-chloro-4-oxochromen-2-yl)phenyl] hypobromite
CID 146493383
[3-(ethoxycarbonylamino)-4-(4-oxopyrano[3,2-c]pyridin-2-yl)phenyl] pyridine-3-carboxylate
CID 140506681

Frequently Asked Questions

What is the IUPAC name of [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate (CID 140506613) is [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(-c2cc(=O)c3cccc(F)c3o2)cc1)c1cccnc1.
What is the InChIKey of [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate?
The InChIKey is HYKMAIVUOPUMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FNO4/c22-17-5-1-4-16-18(24)11-19(27-20(16)17)13-6-8-15(9-7-13)26-21(25)14-3-2-10-23-12-14/h1-12H.
What are the key properties of [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate?
[4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate has a molecular weight of 361.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-fluoro-4-oxochromen-2-yl)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 140506613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).