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

C20H14ClF3O6 — CID 146460295

IUPAC4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2c(O)ccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O6/c21-12-5-6-13(25)18-14(26)9-16(30-19(12)18)11-4-3-10(20(22,23)24)8-15(11)29-7-1-2-17(27)28/h3-6,8-9,25H,1-2,7H2,(H,27,28)
InChIKeyMMUPQAZAWYNAEP-UHFFFAOYSA-N
MW442.77 g/mol
LogP5.08
Rot. Bonds6

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

4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 146460295) has the molecular formula C20H14ClF3O6 and a molecular weight of 442.77 g/mol. Its IUPAC name is 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID146460295
Molecular FormulaC20H14ClF3O6
Molecular Weight442.77 g/mol
Exact Mass442.04
IUPAC Name4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2c(O)ccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O6/c21-12-5-6-13(25)18-14(26)9-16(30-19(12)18)11-4-3-10(20(22,23)24)8-15(11)29-7-1-2-17(27)28/h3-6,8-9,25H,1-2,7H2,(H,27,28)
InChIKeyMMUPQAZAWYNAEP-UHFFFAOYSA-N
XLogP5.08
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid
CID 146460587
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
CID 146460158
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
CID 164987796
2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
CID 150660764
8-chloro-2-[2-(3-cyclopropylsulfonylpropoxy)-4-(trifluoromethyl)phenyl]chromen-4-one
CID 165015800
methyl 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]-2-hydroxypropanoate
CID 146460337
4-[2-(8-chloro-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
2-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethoxy]-N-cyclopropylsulfonylacetamide
CID 146460243
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one;propanedioic acid
CID 164512937
4-[2-[2-fluoro-4-(trifluoromethyl)phenyl]phenoxy]butanoic acid
CID 166342781
1-[2-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]ethyl]-N-cyclopropylsulfonylpyrrolidine-2-carboxamide
CID 154928263
2-[2-chloro-4-(trifluoromethyl)phenyl]-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 67409219

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid (CID 146460295) is 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cc(C(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-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is MMUPQAZAWYNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O6/c21-12-5-6-13(25)18-14(26)9-16(30-19(12)18)11-4-3-10(20(22,23)24)8-15(11)29-7-1-2-17(27)28/h3-6,8-9,25H,1-2,7H2,(H,27,28).
What are the key properties of 4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid?
4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 442.77 g/mol, XLogP of 5.08, 6 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-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 146460295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).