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

C19H12ClF3O5 — CID 146460156

IUPAC3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H12ClF3O5/c20-13-3-1-2-11-14(24)9-16(28-18(11)13)12-5-4-10(19(21,22)23)8-15(12)27-7-6-17(25)26/h1-5,8-9H,6-7H2,(H,25,26)
InChIKeyCFOLGLUPCCYCKY-UHFFFAOYSA-N
MW412.75 g/mol
LogP4.99
Rot. Bonds5

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

3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 146460156) has the molecular formula C19H12ClF3O5 and a molecular weight of 412.75 g/mol. Its IUPAC name is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID146460156
Molecular FormulaC19H12ClF3O5
Molecular Weight412.75 g/mol
Exact Mass412.03
IUPAC Name3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESO=C(O)CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C19H12ClF3O5/c20-13-3-1-2-11-14(24)9-16(28-18(11)13)12-5-4-10(19(21,22)23)8-15(12)27-7-6-17(25)26/h1-5,8-9H,6-7H2,(H,25,26)
InChIKeyCFOLGLUPCCYCKY-UHFFFAOYSA-N
XLogP4.99
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 54.99
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-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid (CID 146460156) is 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid is O=C(O)CCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is CFOLGLUPCCYCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3O5/c20-13-3-1-2-11-14(24)9-16(28-18(11)13)12-5-4-10(19(21,22)23)8-15(12)27-7-6-17(25)26/h1-5,8-9H,6-7H2,(H,25,26).
What are the key properties of 3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid?
3-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 412.75 g/mol, XLogP of 4.99, 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-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 146460156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).