(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid

C14H11NO4 — CID 93193155

IUPAC(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)c2cccnc12
InChIInChI=1S/C14H11NO4/c1-19-12-6-4-9(11(16)5-7-13(17)18)10-3-2-8-15-14(10)12/h2-8H,1H3,(H,17,18)/b7-5+
InChIKeyDEZDDTVSTCSART-FNORWQNLSA-N
MW257.25 g/mol
LogP2.07
Rot. Bonds4

About (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid

(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid (PubChem CID 93193155) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
PubChem CID93193155
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)c2cccnc12
InChIInChI=1S/C14H11NO4/c1-19-12-6-4-9(11(16)5-7-13(17)18)10-3-2-8-15-14(10)12/h2-8H,1H3,(H,17,18)/b7-5+
InChIKeyDEZDDTVSTCSART-FNORWQNLSA-N
XLogP2.07
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82551153
methyl 3-(8-methoxyquinolin-5-yl)-2-methyl-3-oxopropanoate
CID 59335917
3-(azepan-1-yl)-1-(8-methoxyquinolin-5-yl)propan-1-one
CID 93193167
ethyl 2-[(8-methoxyquinoline-5-carbonyl)-methylamino]acetate
CID 10470169
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322
1-(8-methoxyquinolin-5-yl)-2-morpholin-4-ylethanone
CID 93193171
propan-2-yl 5-methoxyquinoline-8-carboxylate
CID 67977903
2,3-dimethoxy-5-(8-methoxyquinolin-5-yl)benzoic acid
CID 82039992
5-(8-methoxyquinolin-5-yl)furan-2-carboxylic acid
CID 56716559
3-(8-methoxyquinolin-5-yl)benzoic acid
CID 82039973
8-methoxy-N,N-dimethylquinolin-5-amine
CID 67991214
8-methoxyquinoline-5-sulfonyl fluoride
CID 165461293

Frequently Asked Questions

What is the IUPAC name of (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid (CID 93193155) is (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C=C/C(=O)O)c2cccnc12.
What is the InChIKey of (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid?
The InChIKey is DEZDDTVSTCSART-FNORWQNLSA-N. The full InChI is InChI=1S/C14H11NO4/c1-19-12-6-4-9(11(16)5-7-13(17)18)10-3-2-8-15-14(10)12/h2-8H,1H3,(H,17,18)/b7-5+.
What are the key properties of (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid?
(E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid has a molecular weight of 257.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(8-methoxyquinolin-5-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 93193155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).