ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate

C19H16O5 — CID 2325657

IUPACethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCCOC(=O)[C@@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C19H16O5/c1-2-22-19(21)18(14-6-4-3-5-7-14)23-15-10-8-13-9-11-17(20)24-16(13)12-15/h3-12,18H,2H2,1H3/t18-/m0/s1
InChIKeyBLWHGJLXBJKRNY-SFHVURJKSA-N
MW324.33 g/mol
LogP3.48
Rot. Bonds5

About ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate

ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate (PubChem CID 2325657) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
PubChem CID2325657
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Nameethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
SMILESCCOC(=O)[C@@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C19H16O5/c1-2-22-19(21)18(14-6-4-3-5-7-14)23-15-10-8-13-9-11-17(20)24-16(13)12-15/h3-12,18H,2H2,1H3/t18-/m0/s1
InChIKeyBLWHGJLXBJKRNY-SFHVURJKSA-N
XLogP3.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.48
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

(2R)-2-(2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 905948
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2062748
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
7-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethoxy]chromen-2-one
CID 7715462
(2S)-N-(4-fluorophenyl)-2-(2-oxochromen-7-yl)oxy-2-phenylacetamide
CID 7233639
N-(3-methoxyphenyl)-2-(2-oxochromen-7-yl)oxy-2-phenylacetamide
CID 16504572
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate (CID 2325657) is ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate is CCOC(=O)[C@@H](Oc1ccc2ccc(=O)oc2c1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate?
The InChIKey is BLWHGJLXBJKRNY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16O5/c1-2-22-19(21)18(14-6-4-3-5-7-14)23-15-10-8-13-9-11-17(20)24-16(13)12-15/h3-12,18H,2H2,1H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate?
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate has a molecular weight of 324.33 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate is sourced from PubChem (CID 2325657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).