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

C23H28FNO2 — CID 89062958

IUPAC3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
SMILESCCCCN1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C23H28FNO2/c1-2-3-13-25-14-5-8-20-7-4-10-22(23(20)25)27-17-18-11-12-19(9-6-15-26)21(24)16-18/h4,7,10-12,15-16H,2-3,5-6,8-9,13-14,17H2,1H3
InChIKeyIRDBVHXFCMZCKG-UHFFFAOYSA-N
MW369.48 g/mol
LogP5.09
Rot. Bonds9

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

3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal (PubChem CID 89062958) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
PubChem CID89062958
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal
SMILESCCCCN1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21
InChIInChI=1S/C23H28FNO2/c1-2-3-13-25-14-5-8-20-7-4-10-22(23(20)25)27-17-18-11-12-19(9-6-15-26)21(24)16-18/h4,7,10-12,15-16H,2-3,5-6,8-9,13-14,17H2,1H3
InChIKeyIRDBVHXFCMZCKG-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.09
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
3-[2-fluoro-4-[[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanal
CID 89063038
1-[8-[(3-fluoro-4-propylphenyl)methoxy]-3,4-dihydro-2H-quinolin-1-yl]-2-methoxyethanone
CID 70883472
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-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368929
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-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369240
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
CID 59369252
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-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368657
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-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal (CID 89062958) is 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal is CCCCN1CCCc2cccc(OCc3ccc(CCC=O)c(F)c3)c21.
What is the InChIKey of 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
The InChIKey is IRDBVHXFCMZCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-2-3-13-25-14-5-8-20-7-4-10-22(23(20)25)27-17-18-11-12-19(9-6-15-26)21(24)16-18/h4,7,10-12,15-16H,2-3,5-6,8-9,13-14,17H2,1H3.
What are the key properties of 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal?
3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal has a molecular weight of 369.48 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-butyl-3,4-dihydro-2H-quinolin-8-yl)oxymethyl]-2-fluorophenyl]propanal is sourced from PubChem (CID 89062958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).