2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid

C23H21F3O7 — CID 7895914

IUPAC2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c(C(C)(C)C)c1
InChIInChI=1S/C23H21F3O7/c1-22(2,3)15-9-12(30-4)6-8-16(15)32-20-19(29)14-7-5-13(31-11-18(27)28)10-17(14)33-21(20)23(24,25)26/h5-10H,11H2,1-4H3,(H,27,28)
InChIKeyIGMKCYXWLASQPJ-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.37
Rot. Bonds6

About 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid

2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid (PubChem CID 7895914) has the molecular formula C23H21F3O7 and a molecular weight of 466.41 g/mol. Its IUPAC name is 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
PubChem CID7895914
Molecular FormulaC23H21F3O7
Molecular Weight466.41 g/mol
Exact Mass466.12
IUPAC Name2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c(C(C)(C)C)c1
InChIInChI=1S/C23H21F3O7/c1-22(2,3)15-9-12(30-4)6-8-16(15)32-20-19(29)14-7-5-13(31-11-18(27)28)10-17(14)33-21(20)23(24,25)26/h5-10H,11H2,1-4H3,(H,27,28)
InChIKeyIGMKCYXWLASQPJ-UHFFFAOYSA-N
XLogP5.37
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid (CID 7895914) is 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid is COc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
The InChIKey is IGMKCYXWLASQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O7/c1-22(2,3)15-9-12(30-4)6-8-16(15)32-20-19(29)14-7-5-13(31-11-18(27)28)10-17(14)33-21(20)23(24,25)26/h5-10H,11H2,1-4H3,(H,27,28).
What are the key properties of 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid has a molecular weight of 466.41 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid is sourced from PubChem (CID 7895914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).