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

C18H10ClF3O5 — CID 154647326

IUPAC2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2cc(=O)c3cccc(Cl)c3o2)ccc1C(F)(F)F
InChIInChI=1S/C18H10ClF3O5/c19-12-3-1-2-10-13(23)7-14(27-17(10)12)9-4-5-11(18(20,21)22)15(6-9)26-8-16(24)25/h1-7H,8H2,(H,24,25)
InChIKeyVPSIHIJLACJMMR-UHFFFAOYSA-N
MW398.72 g/mol
LogP4.60
Rot. Bonds4

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

2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 154647326) has the molecular formula C18H10ClF3O5 and a molecular weight of 398.72 g/mol. Its IUPAC name is 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid
PubChem CID154647326
Molecular FormulaC18H10ClF3O5
Molecular Weight398.72 g/mol
Exact Mass398.02
IUPAC Name2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(-c2cc(=O)c3cccc(Cl)c3o2)ccc1C(F)(F)F
InChIInChI=1S/C18H10ClF3O5/c19-12-3-1-2-10-13(23)7-14(27-17(10)12)9-4-5-11(18(20,21)22)15(6-9)26-8-16(24)25/h1-7H,8H2,(H,24,25)
InChIKeyVPSIHIJLACJMMR-UHFFFAOYSA-N
XLogP4.60
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.72
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(8-Chloro-4-oxochromen-2-yl)-2-methylphenoxy]cyclobutane-1-carboxylic acid
CID 154647295
{[2-(4-chlorophenyl)-4-oxo-4H-chromen-3-yl]oxy}acetic acid
CID 1696002
5-Chloro-9-oxo-9H-xanthene-3-carboxylic acid
CID 57436682
Acetic acid, (4-chloro-2-(o-methoxycinnamoyl)phenoxy)-
CID 6434030
4-[6,8-Bis(Chloranyl)-3-Oxidanyl-4-Oxidanylidene-Chromen-2-Yl]benzoic Acid
CID 38997316
(E)-2-(2-(3-(4-(4-(4-Chlorophenoxy)butoxy)phenyl)acryloyl)-5-fluorophenoxy)acetic acid
CID 49863644
3-chloro-9-oxo9H-xanthene-2-yloxyacetic acid
CID 13669841
3-(carboxymethoxy)-4-[(E)-3-[3-[4-(4-chlorophenoxy)butoxy]phenyl]prop-2-enoyl]benzoic acid
CID 71652746
[8-chloro-2-(4-chlorophenyl)-3-hydroxy-4-oxo-4H-chromen-6-yl]acetic acid
CID 3384543
[8-chloro-3-hydroxy-2-(4-isopropylphenyl)-4-oxo-4H-chromen-6-yl]acetic acid
CID 4131996
(8-Chloro-3-hydroxy-4-oxo-2-phenyl-4H-chromen-6-YL)acetic acid
CID 5020313
2-(5-Chloro-6-methyl-9-oxoxanthen-4-yl)acetic acid
CID 14885542

Frequently Asked Questions

What is the IUPAC name of 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid (CID 154647326) is 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1cc(-c2cc(=O)c3cccc(Cl)c3o2)ccc1C(F)(F)F.
What is the InChIKey of 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is VPSIHIJLACJMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3O5/c19-12-3-1-2-10-13(23)7-14(27-17(10)12)9-4-5-11(18(20,21)22)15(6-9)26-8-16(24)25/h1-7H,8H2,(H,24,25).
What are the key properties of 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid?
2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 398.72 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(8-chloro-4-oxochromen-2-yl)-2-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 154647326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).