4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid

C21H16ClF3O6 — CID 146460587

IUPAC4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(CC(F)(F)F)ccc1-c1cc(=O)c2c(O)ccc(Cl)c2o1
InChIInChI=1S/C21H16ClF3O6/c22-13-5-6-14(26)19-15(27)9-17(31-20(13)19)12-4-3-11(10-21(23,24)25)8-16(12)30-7-1-2-18(28)29/h3-6,8-9,26H,1-2,7,10H2,(H,28,29)
InChIKeyLFGRVICLYYLVFY-UHFFFAOYSA-N
MW456.80 g/mol
LogP5.17
Rot. Bonds7

About 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid

4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid (PubChem CID 146460587) has the molecular formula C21H16ClF3O6 and a molecular weight of 456.80 g/mol. Its IUPAC name is 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid
PubChem CID146460587
Molecular FormulaC21H16ClF3O6
Molecular Weight456.80 g/mol
Exact Mass456.06
IUPAC Name4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(CC(F)(F)F)ccc1-c1cc(=O)c2c(O)ccc(Cl)c2o1
InChIInChI=1S/C21H16ClF3O6/c22-13-5-6-14(26)19-15(27)9-17(31-20(13)19)12-4-3-11(10-21(23,24)25)8-16(12)30-7-1-2-18(28)29/h3-6,8-9,26H,1-2,7,10H2,(H,28,29)
InChIKeyLFGRVICLYYLVFY-UHFFFAOYSA-N
XLogP5.17
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid
CID 146460295
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
1-chloro-2-(3-iodopropoxy)-4-(2,2,2-trifluoroethyl)benzene
CID 11314953
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
CID 146460035
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800
5-bromo-8-chloro-2-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
CID 146460571
methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
CID 146460337
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid (CID 146460587) is 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cc(CC(F)(F)F)ccc1-c1cc(=O)c2c(O)ccc(Cl)c2o1.
What is the InChIKey of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid?
The InChIKey is LFGRVICLYYLVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3O6/c22-13-5-6-14(26)19-15(27)9-17(31-20(13)19)12-4-3-11(10-21(23,24)25)8-16(12)30-7-1-2-18(28)29/h3-6,8-9,26H,1-2,7,10H2,(H,28,29).
What are the key properties of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid?
4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid has a molecular weight of 456.80 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid is sourced from PubChem (CID 146460587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).