methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate

C14H15NO5 — CID 171896381

IUPACmethyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2[nH]ccc(=O)c2c1
InChIInChI=1S/C14H15NO5/c1-20-13(18)7-12(17)14(19)8-2-3-10-9(6-8)11(16)4-5-15-10/h2-6,12,14,17,19H,7H2,1H3,(H,15,16)
InChIKeyQHKDYWMDBQQXCK-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.49
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate

methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate (PubChem CID 171896381) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
PubChem CID171896381
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Namemethyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2[nH]ccc(=O)c2c1
InChIInChI=1S/C14H15NO5/c1-20-13(18)7-12(17)14(19)8-2-3-10-9(6-8)11(16)4-5-15-10/h2-6,12,14,17,19H,7H2,1H3,(H,15,16)
InChIKeyQHKDYWMDBQQXCK-UHFFFAOYSA-N
XLogP0.49
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
CID 171895820
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 2,3-dihydroxy-3-(4-oxo-1H-quinolin-7-yl)propanoate
CID 171864848
methyl 4-(4-oxo-1H-quinolin-6-yl)but-3-enoate
CID 170501646
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate (CID 171896381) is methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate is COC(=O)CC(O)C(O)c1ccc2[nH]ccc(=O)c2c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate?
The InChIKey is QHKDYWMDBQQXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-13(18)7-12(17)14(19)8-2-3-10-9(6-8)11(16)4-5-15-10/h2-6,12,14,17,19H,7H2,1H3,(H,15,16).
What are the key properties of methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate?
methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate has a molecular weight of 277.28 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate is sourced from PubChem (CID 171896381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).