propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C26H19ClF3NO8 — CID 95398564

IUPACpropyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)CCc4cc(Cl)no4)ccc3c2=O)cc1
InChIInChI=1S/C26H19ClF3NO8/c1-2-11-35-25(34)14-3-5-15(6-4-14)37-23-22(33)18-9-7-16(12-19(18)38-24(23)26(28,29)30)36-21(32)10-8-17-13-20(27)31-39-17/h3-7,9,12-13H,2,8,10-11H2,1H3
InChIKeyDKYIKEJIVWCBKD-UHFFFAOYSA-N
MW565.88 g/mol
LogP6.35
Rot. Bonds9

About propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95398564) has the molecular formula C26H19ClF3NO8 and a molecular weight of 565.88 g/mol. Its IUPAC name is propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID95398564
Molecular FormulaC26H19ClF3NO8
Molecular Weight565.88 g/mol
Exact Mass565.08
IUPAC Namepropyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)CCc4cc(Cl)no4)ccc3c2=O)cc1
InChIInChI=1S/C26H19ClF3NO8/c1-2-11-35-25(34)14-3-5-15(6-4-14)37-23-22(33)18-9-7-16(12-19(18)38-24(23)26(28,29)30)36-21(32)10-8-17-13-20(27)31-39-17/h3-7,9,12-13H,2,8,10-11H2,1H3
InChIKeyDKYIKEJIVWCBKD-UHFFFAOYSA-N
XLogP6.35
TPSA118.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
ethyl 4-[7-[(2-chlorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398590
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
ethyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398773
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398357
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
[3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 2074828
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896

Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95398564) is propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)CCc4cc(Cl)no4)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is DKYIKEJIVWCBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3NO8/c1-2-11-35-25(34)14-3-5-15(6-4-14)37-23-22(33)18-9-7-16(12-19(18)38-24(23)26(28,29)30)36-21(32)10-8-17-13-20(27)31-39-17/h3-7,9,12-13H,2,8,10-11H2,1H3.
What are the key properties of propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 565.88 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyloxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95398564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).