3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid

C20H14ClF3O5 — CID 146460270

IUPAC3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2OCCC(=O)O)oc2c(Cl)cccc2c1=O
InChIInChI=1S/C20H14ClF3O5/c1-10-17(27)13-3-2-4-14(21)19(13)29-18(10)12-6-5-11(20(22,23)24)9-15(12)28-8-7-16(25)26/h2-6,9H,7-8H2,1H3,(H,25,26)
InChIKeyHFPMYJAFEAYEBA-UHFFFAOYSA-N
MW426.77 g/mol
LogP5.29
Rot. Bonds5

About 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid

3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 146460270) has the molecular formula C20H14ClF3O5 and a molecular weight of 426.77 g/mol. Its IUPAC name is 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID146460270
Molecular FormulaC20H14ClF3O5
Molecular Weight426.77 g/mol
Exact Mass426.05
IUPAC Name3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2OCCC(=O)O)oc2c(Cl)cccc2c1=O
InChIInChI=1S/C20H14ClF3O5/c1-10-17(27)13-3-2-4-14(21)19(13)29-18(10)12-6-5-11(20(22,23)24)9-15(12)28-8-7-16(25)26/h2-6,9H,7-8H2,1H3,(H,25,26)
InChIKeyHFPMYJAFEAYEBA-UHFFFAOYSA-N
XLogP5.29
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid (CID 146460270) is 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid is Cc1c(-c2ccc(C(F)(F)F)cc2OCCC(=O)O)oc2c(Cl)cccc2c1=O.
What is the InChIKey of 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is HFPMYJAFEAYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3O5/c1-10-17(27)13-3-2-4-14(21)19(13)29-18(10)12-6-5-11(20(22,23)24)9-15(12)28-8-7-16(25)26/h2-6,9H,7-8H2,1H3,(H,25,26).
What are the key properties of 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 426.77 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-chloro-3-methyl-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 146460270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).