prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate

C21H15F3O5 — CID 3396308

IUPACprop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESC=CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C21H15F3O5/c1-2-10-27-17(25)12-28-14-8-9-15-16(11-14)29-20(21(22,23)24)18(19(15)26)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2
InChIKeyGCDJHRWXCJLZCV-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.59
Rot. Bonds6

About prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate

prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate (PubChem CID 3396308) has the molecular formula C21H15F3O5 and a molecular weight of 404.34 g/mol. Its IUPAC name is prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
PubChem CID3396308
Molecular FormulaC21H15F3O5
Molecular Weight404.34 g/mol
Exact Mass404.09
IUPAC Nameprop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESC=CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1
InChIInChI=1S/C21H15F3O5/c1-2-10-27-17(25)12-28-14-8-9-15-16(11-14)29-20(21(22,23)24)18(19(15)26)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2
InChIKeyGCDJHRWXCJLZCV-UHFFFAOYSA-N
XLogP4.59
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(4-methyl-2-oxo-3-phenylchromen-7-yl)oxyacetate
CID 7198306
4-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxybutanoic acid
CID 20989366
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
7-[(4-bromophenyl)methoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 3572340
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] cyclopropanecarboxylate
CID 2036381
2-[3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(2-phenylethyl)acetamide
CID 2476232
7-[2-hydroxy-2-(propan-2-ylamino)propoxy]-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 70448638
[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl] 3-methoxybenzoate
CID 2044468
[3-(4-bromophenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274424
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848
2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 1189580
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The IUPAC name of prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate (CID 3396308) is prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate.
What is the SMILES notation for prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The canonical SMILES for prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate is C=CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2c1.
What is the InChIKey of prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The InChIKey is GCDJHRWXCJLZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O5/c1-2-10-27-17(25)12-28-14-8-9-15-16(11-14)29-20(21(22,23)24)18(19(15)26)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2.
What are the key properties of prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate has a molecular weight of 404.34 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-oxo-3-phenyl-2-(trifluoromethyl)chromen-7-yl]oxyacetate is sourced from PubChem (CID 3396308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).