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

C20H14ClF3O6 — CID 146460158

IUPAC4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(OC(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O6/c21-14-4-1-3-12-15(25)10-17(29-19(12)14)13-7-6-11(30-20(22,23)24)9-16(13)28-8-2-5-18(26)27/h1,3-4,6-7,9-10H,2,5,8H2,(H,26,27)
InChIKeyZEDFGUAFIHIELB-UHFFFAOYSA-N
MW442.77 g/mol
LogP5.26
Rot. Bonds7

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

4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid (PubChem CID 146460158) has the molecular formula C20H14ClF3O6 and a molecular weight of 442.77 g/mol. Its IUPAC name is 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
PubChem CID146460158
Molecular FormulaC20H14ClF3O6
Molecular Weight442.77 g/mol
Exact Mass442.04
IUPAC Name4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cc(OC(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C20H14ClF3O6/c21-14-4-1-3-12-15(25)10-17(29-19(12)14)13-7-6-11(30-20(22,23)24)9-16(13)28-8-2-5-18(26)27/h1,3-4,6-7,9-10H,2,5,8H2,(H,26,27)
InChIKeyZEDFGUAFIHIELB-UHFFFAOYSA-N
XLogP5.26
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 55.26
H-Bond Donors ≤ 51
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-4-oxochromen-2-yl)-5-methoxy-4-methylphenoxy]butanoic acid
CID 146459946
4-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethoxy]benzoic acid
CID 146460214
4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]butanoic acid
CID 146460295
3-[2-(8-chloro-4-oxochromen-2-yl)-3-fluoro-5-methylphenoxy]propanoic acid
CID 146460035
4-[2-(8-chloro-5-hydroxy-4-oxochromen-2-yl)-5-(2,2,2-trifluoroethyl)phenoxy]butanoic acid
CID 146460587
2-[2-(3-aminopropoxy)-4-bromophenyl]-8-chlorochromen-4-one
CID 151649814
3-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]propanal
CID 175132462
3-[5-(8-chloro-4-oxochromen-2-yl)-2-methoxyphenoxy]propanoic acid
CID 154647322
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
(3R)-1-[2-[5-bromo-2-(8-chloro-4-oxochromen-2-yl)phenoxy]ethyl]pyrrolidine-3-carboxylic acid
CID 154928289
2-[3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propylamino]ethanesulfonamide
CID 150660764

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid (CID 146460158) is 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid is O=C(O)CCCOc1cc(OC(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid?
The InChIKey is ZEDFGUAFIHIELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O6/c21-14-4-1-3-12-15(25)10-17(29-19(12)14)13-7-6-11(30-20(22,23)24)9-16(13)28-8-2-5-18(26)27/h1,3-4,6-7,9-10H,2,5,8H2,(H,26,27).
What are the key properties of 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid?
4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid has a molecular weight of 442.77 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 146460158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).