ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate

C25H20O5 — CID 2277249

IUPACethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
SMILESCCOC(=O)[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(17-9-5-3-6-10-17)16-23(26)30-22(20)15-19/h3-16,24H,2H2,1H3/t24-/m0/s1
InChIKeyFQEDTIVZEGDPDJ-DEOSSOPVSA-N
MW400.43 g/mol
LogP5.14
Rot. Bonds6

About ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate

ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate (PubChem CID 2277249) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
PubChem CID2277249
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Nameethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
SMILESCCOC(=O)[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1
InChIInChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(17-9-5-3-6-10-17)16-23(26)30-22(20)15-19/h3-16,24H,2H2,1H3/t24-/m0/s1
InChIKeyFQEDTIVZEGDPDJ-DEOSSOPVSA-N
XLogP5.14
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.14
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
7-ethoxy-4-phenylchromen-2-one
CID 678937
propan-2-yl 2-(2-oxo-4-phenylchromen-7-yl)oxybutanoate
CID 23878292
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2062748
4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979
ethyl 2-[3-(2-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxy-2-phenylacetate
CID 2938832
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate (CID 2277249) is ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate is CCOC(=O)[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate?
The InChIKey is FQEDTIVZEGDPDJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20O5/c1-2-28-25(27)24(18-11-7-4-8-12-18)29-19-13-14-20-21(17-9-5-3-6-10-17)16-23(26)30-22(20)15-19/h3-16,24H,2H2,1H3/t24-/m0/s1.
What are the key properties of ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate?
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate has a molecular weight of 400.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate is sourced from PubChem (CID 2277249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).