3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal

C26H26FNO2 — CID 89062888

IUPAC3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
SMILESO=CCCc1ccc(OCc2cccc3c2CCCN3Cc2ccccc2)cc1F
InChIInChI=1S/C26H26FNO2/c27-25-17-23(14-13-21(25)10-6-16-29)30-19-22-9-4-12-26-24(22)11-5-15-28(26)18-20-7-2-1-3-8-20/h1-4,7-9,12-14,16-17H,5-6,10-11,15,18-19H2
InChIKeyOYHVVNJROJOLFS-UHFFFAOYSA-N
MW403.50 g/mol
LogP5.49
Rot. Bonds8

About 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal

3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal (PubChem CID 89062888) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal.

Molecular Properties

Compound Name3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
PubChem CID89062888
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Name3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
SMILESO=CCCc1ccc(OCc2cccc3c2CCCN3Cc2ccccc2)cc1F
InChIInChI=1S/C26H26FNO2/c27-25-17-23(14-13-21(25)10-6-16-29)30-19-22-9-4-12-26-24(22)11-5-15-28(26)18-20-7-2-1-3-8-20/h1-4,7-9,12-14,16-17H,5-6,10-11,15,18-19H2
InChIKeyOYHVVNJROJOLFS-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.49
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

1-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 2669167
1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-5-(4-(trifluoromethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774923
1,1,1-trifluoro-3-(5-(3-fluorophenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774925
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
US10676458, Example 14
CID 141642083
4-(2-Fluoro-phenoxy)-1-[1-(4-fluoro-phenyl)-piperidin-4-yl]-4-phenyl-butan-1-one
CID 44367683
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 4148227
1-[7-fluoro-2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]propan-2-one
CID 127038794
(3S)-3-[4-[[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoate
CID 146047758
Ethyl 6-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyhexanoate
CID 15337479
1-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-isoquinolin-1-yl]butan-2-one
CID 138974546
(6-fluoro-2-methyl-3,4-dihydroquinolin-1(2H)-yl)(9H-xanthen-9-yl)methanone
CID 4999106

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal?
The IUPAC name of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal (CID 89062888) is 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal.
What is the SMILES notation for 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal?
The canonical SMILES for 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal is O=CCCc1ccc(OCc2cccc3c2CCCN3Cc2ccccc2)cc1F.
What is the InChIKey of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal?
The InChIKey is OYHVVNJROJOLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO2/c27-25-17-23(14-13-21(25)10-6-16-29)30-19-22-9-4-12-26-24(22)11-5-15-28(26)18-20-7-2-1-3-8-20/h1-4,7-9,12-14,16-17H,5-6,10-11,15,18-19H2.
What are the key properties of 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal?
3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal has a molecular weight of 403.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal is sourced from PubChem (CID 89062888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).