ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate

C25H19FO5 — CID 2062748

IUPACethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
SMILESCCOC(=O)[C@H](Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccccc1
InChIInChI=1S/C25H19FO5/c1-2-29-25(28)23(17-6-4-3-5-7-17)30-20-13-10-18-14-21(24(27)31-22(18)15-20)16-8-11-19(26)12-9-16/h3-15,23H,2H2,1H3/t23-/m1/s1
InChIKeyVQWAFLYVJQVBPH-HSZRJFAPSA-N
MW418.42 g/mol
LogP5.28
Rot. Bonds6

About ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate

ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate (PubChem CID 2062748) has the molecular formula C25H19FO5 and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
PubChem CID2062748
Molecular FormulaC25H19FO5
Molecular Weight418.42 g/mol
Exact Mass418.12
IUPAC Nameethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
SMILESCCOC(=O)[C@H](Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccccc1
InChIInChI=1S/C25H19FO5/c1-2-29-25(28)23(17-6-4-3-5-7-17)30-20-13-10-18-14-21(24(27)31-22(18)15-20)16-8-11-19(26)12-9-16/h3-15,23H,2H2,1H3/t23-/m1/s1
InChIKeyVQWAFLYVJQVBPH-HSZRJFAPSA-N
XLogP5.28
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetic acid
CID 1382977
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl (2S)-2-[3-(4-chlorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1383024
2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 1253105
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
CID 5159013
2-[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl]oxy-2-phenylacetic acid
CID 22684544
(2S)-N-(4-fluorophenyl)-2-(2-oxochromen-7-yl)oxy-2-phenylacetamide
CID 7233639
ethyl 2-(4-methylsulfanylphenoxy)-2-phenylacetate
CID 106676827
methyl 2-[4-[4-(1-benzofuran-2-yl)phenyl]phenoxy]-2-phenylacetate
CID 11327979

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate?
The IUPAC name of ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate (CID 2062748) is ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate.
What is the SMILES notation for ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate?
The canonical SMILES for ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate is CCOC(=O)[C@H](Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate?
The InChIKey is VQWAFLYVJQVBPH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19FO5/c1-2-29-25(28)23(17-6-4-3-5-7-17)30-20-13-10-18-14-21(24(27)31-22(18)15-20)16-8-11-19(26)12-9-16/h3-15,23H,2H2,1H3/t23-/m1/s1.
What are the key properties of ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate?
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate has a molecular weight of 418.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate is sourced from PubChem (CID 2062748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).