ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate

C19H18O4 — CID 12676138

IUPACethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H18O4/c1-3-22-19(21)17(12(2)20)18-13-8-4-6-10-15(13)23-16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3
InChIKeyMKNUBTAREXENAR-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.69
Rot. Bonds4

About ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate

ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate (PubChem CID 12676138) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
PubChem CID12676138
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Nameethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate
SMILESCCOC(=O)C(C(C)=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H18O4/c1-3-22-19(21)17(12(2)20)18-13-8-4-6-10-15(13)23-16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3
InChIKeyMKNUBTAREXENAR-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-oxo-2-(9H-xanthen-9-yl)propanoic acid
CID 45357103
(2S)-1-(4-fluorophenyl)-2-(9H-xanthen-9-yl)butane-1,3-dione
CID 1167366
ethyl (4S)-2-amino-4-(dicyanomethyl)-4H-chromene-3-carboxylate
CID 6923286
(2S)-2-[(9S)-2-methyl-9H-xanthen-9-yl]-1-phenylbutane-1,3-dione
CID 1342733
ethyl (4R)-2-amino-4-phenyl-4H-chromene-3-carboxylate
CID 40554150
(2S)-2-[(9S)-2-fluoro-9H-xanthen-9-yl]-1-(4-methylphenyl)butane-1,3-dione
CID 92651914
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
[carbamoyl(9H-xanthen-9-yl)amino] ethyl carbonate
CID 154118447
diethyl 2-(6-methyl-2-oxo-3H-1-benzofuran-3-yl)propanedioate
CID 11426740
diethyl 2-(2-oxo-1,3-dihydroindol-3-yl)propanedioate
CID 11460508
ethyl 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-3-oxobutanoate
CID 10859641
3-methyl-2-(9H-xanthen-9-yl)butanoic acid
CID 135032145

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate?
The IUPAC name of ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate (CID 12676138) is ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate is CCOC(=O)C(C(C)=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate?
The InChIKey is MKNUBTAREXENAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-22-19(21)17(12(2)20)18-13-8-4-6-10-15(13)23-16-11-7-5-9-14(16)18/h4-11,17-18H,3H2,1-2H3.
What are the key properties of ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate?
ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate has a molecular weight of 310.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-(9H-xanthen-9-yl)butanoate is sourced from PubChem (CID 12676138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).