3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal

C23H26FNO3 — CID 89063038

IUPAC3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
SMILESCC(C)C(=O)N1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C23H26FNO3/c1-16(2)23(27)25-12-4-7-19-6-3-9-21(22(19)25)28-15-17-10-11-18(8-5-13-26)20(24)14-17/h3,6,9-11,13-14,16H,4-5,7-8,12,15H2,1-2H3
InChIKeyBXZDUMUCWLJSBD-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.47
Rot. Bonds7

About 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal

3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal (PubChem CID 89063038) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal.

Molecular Properties

Compound Name3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
PubChem CID89063038
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Name3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
SMILESCC(C)C(=O)N1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C23H26FNO3/c1-16(2)23(27)25-12-4-7-19-6-3-9-21(22(19)25)28-15-17-10-11-18(8-5-13-26)20(24)14-17/h3,6,9-11,13-14,16H,4-5,7-8,12,15H2,1-2H3
InChIKeyBXZDUMUCWLJSBD-UHFFFAOYSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
CID 89063110
fluoro 3-[2-fluoro-4-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 143684220
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-[2-fluoro-4-[(1-propan-2-yl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]phenyl]propanoate
CID 59368879
ethyl 3-[4-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]-2-fluorophenyl]propanoate
CID 59368709
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369320
ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368657
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-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal?
The IUPAC name of 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal (CID 89063038) is 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal.
What is the SMILES notation for 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal?
The canonical SMILES for 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal is CC(C)C(=O)N1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21.
What is the InChIKey of 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal?
The InChIKey is BXZDUMUCWLJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-16(2)23(27)25-12-4-7-19-6-3-9-21(22(19)25)28-15-17-10-11-18(8-5-13-26)20(24)14-17/h3,6,9-11,13-14,16H,4-5,7-8,12,15H2,1-2H3.
What are the key properties of 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal?
3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal has a molecular weight of 383.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal is sourced from PubChem (CID 89063038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).