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

C19H14F3NO5 — CID 21204102

IUPAC[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
SMILESCC(N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C19H14F3NO5/c1-10(23)18(25)27-12-7-8-13-14(9-12)28-17(19(20,21)22)16(15(13)24)26-11-5-3-2-4-6-11/h2-10H,23H2,1H3
InChIKeyYPMFFIQIXSXPMF-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.86
Rot. Bonds4

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

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate (PubChem CID 21204102) has the molecular formula C19H14F3NO5 and a molecular weight of 393.32 g/mol. Its IUPAC name is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate.

Molecular Properties

Compound Name[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
PubChem CID21204102
Molecular FormulaC19H14F3NO5
Molecular Weight393.32 g/mol
Exact Mass393.08
IUPAC Name[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
SMILESCC(N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C19H14F3NO5/c1-10(23)18(25)27-12-7-8-13-14(9-12)28-17(19(20,21)22)16(15(13)24)26-11-5-3-2-4-6-11/h2-10H,23H2,1H3
InChIKeyYPMFFIQIXSXPMF-UHFFFAOYSA-N
XLogP3.86
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 3837776
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 3794746
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate?
The IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate (CID 21204102) is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate.
What is the SMILES notation for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate?
The canonical SMILES for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate is CC(N)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate?
The InChIKey is YPMFFIQIXSXPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5/c1-10(23)18(25)27-12-7-8-13-14(9-12)28-17(19(20,21)22)16(15(13)24)26-11-5-3-2-4-6-11/h2-10H,23H2,1H3.
What are the key properties of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate?
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate has a molecular weight of 393.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate is sourced from PubChem (CID 21204102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).