2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid

C19H13F3O6 — CID 7140143

IUPAC2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1
InChIInChI=1S/C19H13F3O6/c1-10-3-2-4-12(7-10)27-17-16(25)13-6-5-11(26-9-15(23)24)8-14(13)28-18(17)19(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyMTWSPFBYFQTIQF-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.38
Rot. Bonds5

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

2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid (PubChem CID 7140143) has the molecular formula C19H13F3O6 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
PubChem CID7140143
Molecular FormulaC19H13F3O6
Molecular Weight394.30 g/mol
Exact Mass394.07
IUPAC Name2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1
InChIInChI=1S/C19H13F3O6/c1-10-3-2-4-12(7-10)27-17-16(25)13-6-5-11(26-9-15(23)24)8-14(13)28-18(17)19(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyMTWSPFBYFQTIQF-UHFFFAOYSA-N
XLogP4.38
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
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
2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7895914
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid (CID 7140143) is 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid is Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)O)ccc3c2=O)c1.
What is the InChIKey of 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
The InChIKey is MTWSPFBYFQTIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O6/c1-10-3-2-4-12(7-10)27-17-16(25)13-6-5-11(26-9-15(23)24)8-14(13)28-18(17)19(20,21)22/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid?
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid has a molecular weight of 394.30 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid is sourced from PubChem (CID 7140143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).