3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid

C13H9ClFNO2 — CID 79725824

IUPAC3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid
SMILESCc1cccc2cc(C=C(F)C(=O)O)c(Cl)nc12
InChIInChI=1S/C13H9ClFNO2/c1-7-3-2-4-8-5-9(6-10(15)13(17)18)12(14)16-11(7)8/h2-6H,1H3,(H,17,18)
InChIKeySRUFDAOUQQMVML-UHFFFAOYSA-N
MW265.67 g/mol
LogP3.59
Rot. Bonds2

About 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid

3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid (PubChem CID 79725824) has the molecular formula C13H9ClFNO2 and a molecular weight of 265.67 g/mol. Its IUPAC name is 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid
PubChem CID79725824
Molecular FormulaC13H9ClFNO2
Molecular Weight265.67 g/mol
Exact Mass265.03
IUPAC Name3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid
SMILESCc1cccc2cc(C=C(F)C(=O)O)c(Cl)nc12
InChIInChI=1S/C13H9ClFNO2/c1-7-3-2-4-8-5-9(6-10(15)13(17)18)12(14)16-11(7)8/h2-6H,1H3,(H,17,18)
InChIKeySRUFDAOUQQMVML-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.67
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid (CID 79725824) is 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid is Cc1cccc2cc(C=C(F)C(=O)O)c(Cl)nc12.
What is the InChIKey of 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is SRUFDAOUQQMVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2/c1-7-3-2-4-8-5-9(6-10(15)13(17)18)12(14)16-11(7)8/h2-6H,1H3,(H,17,18).
What are the key properties of 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid?
3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 265.67 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 79725824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).