ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate

C25H32FNO3 — CID 59369320

IUPACethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(COc2cccc3c2N(CC(C)C)CCC3)cc1F
InChIInChI=1S/C25H32FNO3/c1-4-29-24(28)13-12-20-11-10-19(15-22(20)26)17-30-23-9-5-7-21-8-6-14-27(25(21)23)16-18(2)3/h5,7,9-11,15,18H,4,6,8,12-14,16-17H2,1-3H3
InChIKeyXERUVLUFWGAUCQ-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.31
Rot. Bonds9

About ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (PubChem CID 59369320) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
PubChem CID59369320
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Nameethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(COc2cccc3c2N(CC(C)C)CCC3)cc1F
InChIInChI=1S/C25H32FNO3/c1-4-29-24(28)13-12-20-11-10-19(15-22(20)26)17-30-23-9-5-7-21-8-6-14-27(25(21)23)16-18(2)3/h5,7,9-11,15,18H,4,6,8,12-14,16-17H2,1-3H3
InChIKeyXERUVLUFWGAUCQ-UHFFFAOYSA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate with MolForge

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Related Compounds

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-(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
ethyl 3-[2-fluoro-4-[[1-[3-(trifluoromethyl)benzoyl]-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59368657
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-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368737
3-[2-fluoro-4-[[1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoic acid
CID 59369252
1-[8-[(3-fluoro-4-propylphenyl)methoxy]-3,4-dihydro-2H-quinolin-1-yl]-2-methoxyethanone
CID 70883472
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
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (CID 59369320) is ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(COc2cccc3c2N(CC(C)C)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The InChIKey is XERUVLUFWGAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-4-29-24(28)13-12-20-11-10-19(15-22(20)26)17-30-23-9-5-7-21-8-6-14-27(25(21)23)16-18(2)3/h5,7,9-11,15,18H,4,6,8,12-14,16-17H2,1-3H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate has a molecular weight of 413.53 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is sourced from PubChem (CID 59369320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).