3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal

C21H22FNO3 — CID 89063110

IUPAC3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
SMILESCC(=O)N1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C21H22FNO3/c1-15(25)23-11-3-6-18-5-2-8-20(21(18)23)26-14-16-9-10-17(7-4-12-24)19(22)13-16/h2,5,8-10,12-13H,3-4,6-7,11,14H2,1H3
InChIKeyVSBXJAYBKLJNNC-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.84
Rot. Bonds6

About 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal

3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal (PubChem CID 89063110) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
PubChem CID89063110
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
SMILESCC(=O)N1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C21H22FNO3/c1-15(25)23-11-3-6-18-5-2-8-20(21(18)23)26-14-16-9-10-17(7-4-12-24)19(22)13-16/h2,5,8-10,12-13H,3-4,6-7,11,14H2,1H3
InChIKeyVSBXJAYBKLJNNC-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
CID 89063038
3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89062958
1-[8-[(3-fluoro-4-propylphenyl)methoxy]-3,4-dihydro-2H-quinolin-1-yl]-2-methoxyethanone
CID 70883472
ethyl 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]-2-fluorophenyl]propanoate
CID 59368709
fluoro 3-[2-fluoro-4-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 143684220
ethyl 3-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368657
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
CID 59369252
ethyl 3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368929
ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369240
3-[2-fluoro-4-[(1-propanoyl-2,3-dihydroindol-7-yl)methoxy]phenyl]propanal
CID 89062971

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal (CID 89063110) is 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal is CC(=O)N1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21.
What is the InChIKey of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
The InChIKey is VSBXJAYBKLJNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-15(25)23-11-3-6-18-5-2-8-20(21(18)23)26-14-16-9-10-17(7-4-12-24)19(22)13-16/h2,5,8-10,12-13H,3-4,6-7,11,14H2,1H3.
What are the key properties of 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal has a molecular weight of 355.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal is sourced from PubChem (CID 89063110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).