3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid

C19H13F3O6 — CID 20989867

IUPAC3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
SMILESO=C(O)CCOc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C19H13F3O6/c20-19(21,22)18-17(27-11-4-2-1-3-5-11)16(25)13-7-6-12(10-14(13)28-18)26-9-8-15(23)24/h1-7,10H,8-9H2,(H,23,24)
InChIKeyQONDYYLRBRDUKP-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.46
Rot. Bonds6

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

3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid (PubChem CID 20989867) has the molecular formula C19H13F3O6 and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
PubChem CID20989867
Molecular FormulaC19H13F3O6
Molecular Weight394.30 g/mol
Exact Mass394.07
IUPAC Name3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
SMILESO=C(O)CCOc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C19H13F3O6/c20-19(21,22)18-17(27-11-4-2-1-3-5-11)16(25)13-7-6-12(10-14(13)28-18)26-9-8-15(23)24/h1-7,10H,8-9H2,(H,23,24)
InChIKeyQONDYYLRBRDUKP-UHFFFAOYSA-N
XLogP4.46
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 2074828
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
2-[3-(2-tert-butyl-4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7895914
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
The IUPAC name of 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid (CID 20989867) is 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid.
What is the SMILES notation for 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
The canonical SMILES for 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid is O=C(O)CCOc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
The InChIKey is QONDYYLRBRDUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O6/c20-19(21,22)18-17(27-11-4-2-1-3-5-11)16(25)13-7-6-12(10-14(13)28-18)26-9-8-15(23)24/h1-7,10H,8-9H2,(H,23,24).
What are the key properties of 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid?
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid has a molecular weight of 394.30 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid is sourced from PubChem (CID 20989867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).