ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate

C21H20O5 — CID 122373277

IUPACethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](CC(=O)c1ccccc1)[C@@H]1Cc2ccccc2OC1=O
InChIInChI=1S/C21H20O5/c1-2-25-20(23)17(13-18(22)14-8-4-3-5-9-14)16-12-15-10-6-7-11-19(15)26-21(16)24/h3-11,16-17H,2,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyXEOBHDSZJYSPAO-IRXDYDNUSA-N
MW352.39 g/mol
LogP3.22
Rot. Bonds6

About ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate

ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate (PubChem CID 122373277) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate
PubChem CID122373277
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nameethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](CC(=O)c1ccccc1)[C@@H]1Cc2ccccc2OC1=O
InChIInChI=1S/C21H20O5/c1-2-25-20(23)17(13-18(22)14-8-4-3-5-9-14)16-12-15-10-6-7-11-19(15)26-21(16)24/h3-11,16-17H,2,12-13H2,1H3/t16-,17-/m0/s1
InChIKeyXEOBHDSZJYSPAO-IRXDYDNUSA-N
XLogP3.22
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-4,5-dihydro-3H-1-benzoxepine-4-carboxylate
CID 69129023
3-acetyl-3,4-dihydrochromen-2-one
CID 15418519
ethyl 2-(2-methylidene-3,4-dihydrochromen-3-yl)acetate
CID 102283296
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
(3R)-3-(methoxymethyl)-3,4-dihydrochromen-2-one
CID 14941867
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
diethyl 2-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]propanedioate
CID 168863829
ethyl (2R)-3-bromo-3-(bromomethyl)-4-oxo-2-phenacylpentanoate
CID 132566025
3-amino-1-phenyloctadecan-1-one
CID 54040118
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate (CID 122373277) is ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate is CCOC(=O)[C@@H](CC(=O)c1ccccc1)[C@@H]1Cc2ccccc2OC1=O.
What is the InChIKey of ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate?
The InChIKey is XEOBHDSZJYSPAO-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H20O5/c1-2-25-20(23)17(13-18(22)14-8-4-3-5-9-14)16-12-15-10-6-7-11-19(15)26-21(16)24/h3-11,16-17H,2,12-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate?
ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate has a molecular weight of 352.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-oxo-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]-4-phenylbutanoate is sourced from PubChem (CID 122373277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).