ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate

C29H33FN2O3 — CID 59368977

IUPACethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F
InChIInChI=1S/C29H33FN2O3/c1-2-34-29(33)16-14-22-13-15-24(20-27(22)30)31-21-23-8-6-12-28-26(23)11-7-17-32(28)18-19-35-25-9-4-3-5-10-25/h3-6,8-10,12-13,15,20,31H,2,7,11,14,16-19,21H2,1H3
InChIKeyOVRKBFGDNOFDPM-UHFFFAOYSA-N
MW476.59 g/mol
LogP5.77
Rot. Bonds11

About ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate (PubChem CID 59368977) has the molecular formula C29H33FN2O3 and a molecular weight of 476.59 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
PubChem CID59368977
Molecular FormulaC29H33FN2O3
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Nameethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F
InChIInChI=1S/C29H33FN2O3/c1-2-34-29(33)16-14-22-13-15-24(20-27(22)30)31-21-23-8-6-12-28-26(23)11-7-17-32(28)18-19-35-25-9-4-3-5-10-25/h3-6,8-10,12-13,15,20,31H,2,7,11,14,16-19,21H2,1H3
InChIKeyOVRKBFGDNOFDPM-UHFFFAOYSA-N
XLogP5.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate with MolForge

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Related Compounds

3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
ethyl 3-[4-[(1-benzyl-3,4-dihydro-2H-quinolin-5-yl)methoxy]-2-fluorophenyl]propanoate
CID 59368702
sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59369216
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
CID 59369182
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368605
ethyl 3-[2-fluoro-4-[[1-(2-methoxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]phenyl]propanoate
CID 59368682
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate (CID 59368977) is ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate is CCOC(=O)CCc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
The InChIKey is OVRKBFGDNOFDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O3/c1-2-34-29(33)16-14-22-13-15-24(20-27(22)30)31-21-23-8-6-12-28-26(23)11-7-17-32(28)18-19-35-25-9-4-3-5-10-25/h3-6,8-10,12-13,15,20,31H,2,7,11,14,16-19,21H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate has a molecular weight of 476.59 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate is sourced from PubChem (CID 59368977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).