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

C28H30FNO3 — CID 59368702

IUPACethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc3c2CCCN3Cc2ccccc2)cc1F
InChIInChI=1S/C28H30FNO3/c1-2-32-28(31)16-14-22-13-15-24(18-26(22)29)33-20-23-10-6-12-27-25(23)11-7-17-30(27)19-21-8-4-3-5-9-21/h3-6,8-10,12-13,15,18H,2,7,11,14,16-17,19-20H2,1H3
InChIKeyQREQREJOARXERW-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.85
Rot. Bonds9

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

ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate (PubChem CID 59368702) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
PubChem CID59368702
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Nameethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc3c2CCCN3Cc2ccccc2)cc1F
InChIInChI=1S/C28H30FNO3/c1-2-32-28(31)16-14-22-13-15-24(18-26(22)29)33-20-23-10-6-12-27-25(23)11-7-17-30(27)19-21-8-4-3-5-9-21/h3-6,8-10,12-13,15,18H,2,7,11,14,16-17,19-20H2,1H3
InChIKeyQREQREJOARXERW-UHFFFAOYSA-N
XLogP5.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate with MolForge

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Related Compounds

3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanal
CID 89062888
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-7-yl)oxymethyl]-2-ethylphenyl]propanoate
CID 70973383
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
ethyl 3-[2-fluoro-4-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368682
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 3-[4-[(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368853
ethyl 3-[2-fluoro-4-[methyl-[(1-phenyl-3,4-dihydro-2H-quinolin-5-yl)methyl]amino]phenyl]propanoate
CID 59369236
ethyl 3-[2-fluoro-4-[methyl-[[1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-quinolin-5-yl]methyl]amino]phenyl]propanoate
CID 59369323
ethyl 3-[2-fluoro-4-[methyl-[[1-(2-phenylethyl)-3,4-dihydro-2H-quinolin-8-yl]methyl]amino]phenyl]propanoate
CID 59369052
ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
CID 59369240

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate (CID 59368702) is ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc3c2CCCN3Cc2ccccc2)cc1F.
What is the InChIKey of ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate?
The InChIKey is QREQREJOARXERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-2-32-28(31)16-14-22-13-15-24(18-26(22)29)33-20-23-10-6-12-27-25(23)11-7-17-30(27)19-21-8-4-3-5-9-21/h3-6,8-10,12-13,15,18H,2,7,11,14,16-17,19-20H2,1H3.
What are the key properties of ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate?
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate has a molecular weight of 447.55 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 59368702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).