ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate

C22H22O5 — CID 23465604

IUPACethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
SMILESCCOC(=O)C(CC1C(=O)c2ccccc2OC1c1ccccc1)C(C)=O
InChIInChI=1S/C22H22O5/c1-3-26-22(25)17(14(2)23)13-18-20(24)16-11-7-8-12-19(16)27-21(18)15-9-5-4-6-10-15/h4-12,17-18,21H,3,13H2,1-2H3
InChIKeyXZBZWABBMFOXIR-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.78
Rot. Bonds6

About ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate

ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate (PubChem CID 23465604) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
PubChem CID23465604
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Nameethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate
SMILESCCOC(=O)C(CC1C(=O)c2ccccc2OC1c1ccccc1)C(C)=O
InChIInChI=1S/C22H22O5/c1-3-26-22(25)17(14(2)23)13-18-20(24)16-11-7-8-12-19(16)27-21(18)15-9-5-4-6-10-15/h4-12,17-18,21H,3,13H2,1-2H3
InChIKeyXZBZWABBMFOXIR-UHFFFAOYSA-N
XLogP3.78
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)propanenitrile
CID 23465642
3-methoxy-2-phenyl-2,3-dihydrochromen-4-one
CID 14713900
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
[(2S,3R)-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl]-propan-2-ylazanium
CID 7212963
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724
ethyl 2-fluoro-2-[4-(4-oxo-2,3-dihydrochromen-2-yl)phenyl]acetate
CID 122402840
2-[2-(2,5-dimethylpyrrol-1-yl)-2-oxoethyl]-1-benzofuran-3-one
CID 56926244
2-phenyl-3-(propan-2-yliminomethyl)-2,3-dihydrochromen-4-one
CID 56607953
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
dimethyl 2-[[(3S,4S,5S)-2-oxo-4,5-diphenyloxolan-3-yl]methyl]propanedioate
CID 122202127
ethyl 6-cyano-4-oxo-2-phenyl-2,3-dihydrochromene-3-carboxylate
CID 175068513
ethyl 2-[4-(4-bromophenyl)phenyl]-2-(2,4-dioxochromen-3-yl)acetate
CID 10412823

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate?
The IUPAC name of ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate (CID 23465604) is ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate is CCOC(=O)C(CC1C(=O)c2ccccc2OC1c1ccccc1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate?
The InChIKey is XZBZWABBMFOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-3-26-22(25)17(14(2)23)13-18-20(24)16-11-7-8-12-19(16)27-21(18)15-9-5-4-6-10-15/h4-12,17-18,21H,3,13H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate?
ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate has a molecular weight of 366.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(4-oxo-2-phenyl-2,3-dihydrochromen-3-yl)methyl]butanoate is sourced from PubChem (CID 23465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).