(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid

C23H21F3O6 — CID 7140147

IUPAC(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
SMILESC[C@@H](Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc2c1)C(=O)O
InChIInChI=1S/C23H21F3O6/c1-12(21(28)29)30-15-9-10-16-17(11-15)32-20(23(24,25)26)19(18(16)27)31-14-7-5-13(6-8-14)22(2,3)4/h5-12H,1-4H3,(H,28,29)/t12-/m1/s1
InChIKeyXDSFEOGRGOUVIS-GFCCVEGCSA-N
MW450.41 g/mol
LogP5.75
Rot. Bonds5

About (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid

(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid (PubChem CID 7140147) has the molecular formula C23H21F3O6 and a molecular weight of 450.41 g/mol. Its IUPAC name is (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
PubChem CID7140147
Molecular FormulaC23H21F3O6
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Name(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
SMILESC[C@@H](Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc2c1)C(=O)O
InChIInChI=1S/C23H21F3O6/c1-12(21(28)29)30-15-9-10-16-17(11-15)32-20(23(24,25)26)19(18(16)27)31-14-7-5-13(6-8-14)22(2,3)4/h5-12H,1-4H3,(H,28,29)/t12-/m1/s1
InChIKeyXDSFEOGRGOUVIS-GFCCVEGCSA-N
XLogP5.75
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid with MolForge

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Related Compounds

methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7895914
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid (CID 7140147) is (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid is C[C@@H](Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)c(C(F)(F)F)oc2c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
The InChIKey is XDSFEOGRGOUVIS-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H21F3O6/c1-12(21(28)29)30-15-9-10-16-17(11-15)32-20(23(24,25)26)19(18(16)27)31-14-7-5-13(6-8-14)22(2,3)4/h5-12H,1-4H3,(H,28,29)/t12-/m1/s1.
What are the key properties of (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid has a molecular weight of 450.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid is sourced from PubChem (CID 7140147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).