ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate

C15H17NO4 — CID 171897595

IUPACethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)9-13(17)15(19)11-5-6-12-10(8-11)4-3-7-16-12/h3-8,13,15,17,19H,2,9H2,1H3
InChIKeyUTOCCQTZNSELDH-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.58
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate

ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate (PubChem CID 171897595) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
PubChem CID171897595
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate
SMILESCCOC(=O)CC(O)C(O)c1ccc2ncccc2c1
InChIInChI=1S/C15H17NO4/c1-2-20-14(18)9-13(17)15(19)11-5-6-12-10(8-11)4-3-7-16-12/h3-8,13,15,17,19H,2,9H2,1H3
InChIKeyUTOCCQTZNSELDH-UHFFFAOYSA-N
XLogP1.58
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-quinolin-6-ylbutane-1,2-diol
CID 103454747
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
2-propyl-1-quinolin-6-ylpentan-1-ol
CID 115826786
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
ethyl 4-(2-bromo-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171898443
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
ethyl (3S)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-quinolin-6-ylpropanoate
CID 95792067
2-[hydroxy(quinolin-6-yl)methyl]-3-methylbutanoic acid
CID 63973005
ethyl 3-methyl-2-quinolin-7-ylbutanoate
CID 81224996
ethyl 3,4-dihydroxy-4-(3-trimethylsilylphenyl)butanoate
CID 171897631
ethyl (3S)-3-amino-3-quinolin-3-ylpropanoate
CID 34177500

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate (CID 171897595) is ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate is CCOC(=O)CC(O)C(O)c1ccc2ncccc2c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate?
The InChIKey is UTOCCQTZNSELDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-20-14(18)9-13(17)15(19)11-5-6-12-10(8-11)4-3-7-16-12/h3-8,13,15,17,19H,2,9H2,1H3.
What are the key properties of ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate?
ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate has a molecular weight of 275.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-quinolin-6-ylbutanoate is sourced from PubChem (CID 171897595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).