(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid

C14H9NO5 — CID 174965232

IUPAC(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid
SMILESO=C/C(=C/C(=O)O)C(=O)Oc1cccc2cccnc12
InChIInChI=1S/C14H9NO5/c16-8-10(7-12(17)18)14(19)20-11-5-1-3-9-4-2-6-15-13(9)11/h1-8H,(H,17,18)/b10-7-
InChIKeyUYSBYOWJEPJJSV-YFHOEESVSA-N
MW271.23 g/mol
LogP1.35
Rot. Bonds4

About (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid

(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid (PubChem CID 174965232) has the molecular formula C14H9NO5 and a molecular weight of 271.23 g/mol. Its IUPAC name is (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid
PubChem CID174965232
Molecular FormulaC14H9NO5
Molecular Weight271.23 g/mol
Exact Mass271.05
IUPAC Name(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid
SMILESO=C/C(=C/C(=O)O)C(=O)Oc1cccc2cccnc12
InChIInChI=1S/C14H9NO5/c16-8-10(7-12(17)18)14(19)20-11-5-1-3-9-4-2-6-15-13(9)11/h1-8H,(H,17,18)/b10-7-
InChIKeyUYSBYOWJEPJJSV-YFHOEESVSA-N
XLogP1.35
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
quinolin-8-yl 2-ethenylbenzoate
CID 162003110
2-[methyl(quinolin-8-yloxycarbonyl)amino]acetic acid
CID 116819580
3-(quinolin-8-yloxycarbonylamino)propanoic acid
CID 116819716
hydron;quinolin-8-yl thiophene-2-carboxylate;chloride
CID 652773
quinolin-8-yl N-(3,4-dichlorophenyl)carbamate
CID 3623243
2-quinolin-8-yloxyacetate
CID 6950984
quinolin-8-yl 3-[oxo-[oxo-(3-oxo-3-quinolin-8-yloxypropyl)germyl]oxygermyl]propanoate
CID 11534805
4-quinolin-8-yloxybenzoic acid
CID 28825287
cis-quinolin-8-yl (3R,5S)-3,5-ditert-butylcyclohexane-1-carboxylate
CID 7065271
quinolin-8-yl N-(4-ethoxyphenyl)carbamate
CID 3434150
oxo(quinolin-8-yloxy)borane
CID 54325003

Frequently Asked Questions

What is the IUPAC name of (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid?
The IUPAC name of (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid (CID 174965232) is (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid.
What is the SMILES notation for (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid?
The canonical SMILES for (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid is O=C/C(=C/C(=O)O)C(=O)Oc1cccc2cccnc12.
What is the InChIKey of (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid?
The InChIKey is UYSBYOWJEPJJSV-YFHOEESVSA-N. The full InChI is InChI=1S/C14H9NO5/c16-8-10(7-12(17)18)14(19)20-11-5-1-3-9-4-2-6-15-13(9)11/h1-8H,(H,17,18)/b10-7-.
What are the key properties of (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid?
(Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid has a molecular weight of 271.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-formyl-4-oxo-4-quinolin-8-yloxybut-2-enoic acid is sourced from PubChem (CID 174965232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).