[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate

C22H12ClFO4 — CID 2017522

IUPAC[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc(F)cc1
InChIInChI=1S/C22H12ClFO4/c23-15-5-1-13(2-6-15)19-12-27-20-11-17(9-10-18(20)21(19)25)28-22(26)14-3-7-16(24)8-4-14/h1-12H
InChIKeyJJLZZHPGSOEDLG-UHFFFAOYSA-N
MW394.79 g/mol
LogP5.47
Rot. Bonds3

About [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate (PubChem CID 2017522) has the molecular formula C22H12ClFO4 and a molecular weight of 394.79 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
PubChem CID2017522
Molecular FormulaC22H12ClFO4
Molecular Weight394.79 g/mol
Exact Mass394.04
IUPAC Name[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc(F)cc1
InChIInChI=1S/C22H12ClFO4/c23-15-5-1-13(2-6-15)19-12-27-20-11-17(9-10-18(20)21(19)25)28-22(26)14-3-7-16(24)8-4-14/h1-12H
InChIKeyJJLZZHPGSOEDLG-UHFFFAOYSA-N
XLogP5.47
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.79
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163130752
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163172406
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
3-(4-fluorophenyl)-7-iodophosphanyloxychromen-4-one
CID 143768290
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[4-[4-oxo-7-(2,2,3,3,3-pentafluoropropanoyloxy)chromen-3-yl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710836
[3-(3-methylphenoxy)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 1182984

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate?
The IUPAC name of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate (CID 2017522) is [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate?
The canonical SMILES for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate is O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc(F)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate?
The InChIKey is JJLZZHPGSOEDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClFO4/c23-15-5-1-13(2-6-15)19-12-27-20-11-17(9-10-18(20)21(19)25)28-22(26)14-3-7-16(24)8-4-14/h1-12H.
What are the key properties of [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate?
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate has a molecular weight of 394.79 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate is sourced from PubChem (CID 2017522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).