3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal

C13H12FNO3 — CID 145147650

IUPAC3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
SMILESCOc1ccc2ncc(F)c(C(O)CC=O)c2c1
InChIInChI=1S/C13H12FNO3/c1-18-8-2-3-11-9(6-8)13(10(14)7-15-11)12(17)4-5-16/h2-3,5-7,12,17H,4H2,1H3
InChIKeyXZHAUIYQIYTGKJ-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.00
Rot. Bonds4

About 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal

3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal (PubChem CID 145147650) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal.

Molecular Properties

Compound Name3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
PubChem CID145147650
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
SMILESCOc1ccc2ncc(F)c(C(O)CC=O)c2c1
InChIInChI=1S/C13H12FNO3/c1-18-8-2-3-11-9(6-8)13(10(14)7-15-11)12(17)4-5-16/h2-3,5-7,12,17H,4H2,1H3
InChIKeyXZHAUIYQIYTGKJ-UHFFFAOYSA-N
XLogP2.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-(5-amino-1,3-dioxan-2-yl)-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550272
(S)-(3-fluoro-6-methoxyquinolin-4-yl)-[(1S)-1-methyl-2-methylidenecyclopropyl]methanol
CID 132521149
4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carbaldehyde;methoxymethane
CID 145147663
4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 69362150
(3-fluoro-6-methoxyquinolin-4-yl)-(1-methyl-2-methylidenecyclobutyl)methanol
CID 132565965
methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
CID 139996950
methyl (2R)-4-(cyclohexylmethyl)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperazine-2-carboxylate
CID 145147719
2-[4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 20797845
4-[(3R)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 20797847
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]propan-1-ol
CID 70019261
5-(3-fluoro-6-methoxyquinolin-4-yl)-2-methylpentanoic acid
CID 150936100
(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
CID 20797848

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal?
The IUPAC name of 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal (CID 145147650) is 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal.
What is the SMILES notation for 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal?
The canonical SMILES for 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal is COc1ccc2ncc(F)c(C(O)CC=O)c2c1.
What is the InChIKey of 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal?
The InChIKey is XZHAUIYQIYTGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-18-8-2-3-11-9(6-8)13(10(14)7-15-11)12(17)4-5-16/h2-3,5-7,12,17H,4H2,1H3.
What are the key properties of 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal?
3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal has a molecular weight of 249.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal is sourced from PubChem (CID 145147650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).