ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate

C14H14O7 — CID 171898129

IUPACethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C14H14O7/c1-2-20-11(16)6-10(15)12(17)7-3-4-8-9(5-7)14(19)21-13(8)18/h3-5,10,12,15,17H,2,6H2,1H3
InChIKeyKTIFLXGIKVUQHC-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.34
Rot. Bonds5

About ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate

ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate (PubChem CID 171898129) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
PubChem CID171898129
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Nameethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C14H14O7/c1-2-20-11(16)6-10(15)12(17)7-3-4-8-9(5-7)14(19)21-13(8)18/h3-5,10,12,15,17H,2,6H2,1H3
InChIKeyKTIFLXGIKVUQHC-UHFFFAOYSA-N
XLogP0.34
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
ethyl 4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896907
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
ethyl 4-(3-carbamothioylphenyl)-3,4-dihydroxybutanoate
CID 171897396
ethyl 4-[3-(hydrazinecarbonyl)phenyl]-3,4-dihydroxybutanoate
CID 171897778
ethyl 3,4-dihydroxy-4-[3-(2-hydroxyethyl)phenyl]butanoate
CID 171897327
ethyl 3,4-dihydroxy-4-[3-(2-oxopropyl)phenyl]butanoate
CID 171897723
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
CID 171897595

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate (CID 171898129) is ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate?
The InChIKey is KTIFLXGIKVUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c1-2-20-11(16)6-10(15)12(17)7-3-4-8-9(5-7)14(19)21-13(8)18/h3-5,10,12,15,17H,2,6H2,1H3.
What are the key properties of ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate?
ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate has a molecular weight of 294.26 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171898129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).