ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate

C26H29FN2O4 — CID 10275818

IUPACethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCCc2c(OCCc3nc(-c4ccc(F)cc4)oc3C)cccc21
InChIInChI=1S/C26H29FN2O4/c1-3-31-25(30)13-16-29-15-5-6-21-23(29)7-4-8-24(21)32-17-14-22-18(2)33-26(28-22)19-9-11-20(27)12-10-19/h4,7-12H,3,5-6,13-17H2,1-2H3
InChIKeyXFYKLNZRAPFTHR-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.12
Rot. Bonds9

About ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate

ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate (PubChem CID 10275818) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
PubChem CID10275818
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Nameethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCCc2c(OCCc3nc(-c4ccc(F)cc4)oc3C)cccc21
InChIInChI=1S/C26H29FN2O4/c1-3-31-25(30)13-16-29-15-5-6-21-23(29)7-4-8-24(21)32-17-14-22-18(2)33-26(28-22)19-9-11-20(27)12-10-19/h4,7-12H,3,5-6,13-17H2,1-2H3
InChIKeyXFYKLNZRAPFTHR-UHFFFAOYSA-N
XLogP5.12
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]pentanoate
CID 10299269
ethyl 3-[5-[2-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471794
ethyl 3-[5-[2-[2-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 10367053
5-methyl-2-phenyl-4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-1,3-oxazole
CID 18003621
ethyl 3-[5-[2-[5-methyl-2-(5-methylpyrazin-2-yl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanoate
CID 57471799
2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]acetic acid
CID 10110882
2-[4-(difluoromethoxy)phenyl]-4-[2-[[5-(3-ethoxybut-3-enyl)-7,8-dihydronaphthalen-1-yl]oxy]ethyl]-5-methyl-1,3-oxazole
CID 142150450
3-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82131267
3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 11204036
N'-amino-3-[5-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]-3,4-dihydronaphthalen-1-yl]propanimidamide
CID 154536455
2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 18003605
ethyl 3-[4-[2-[2-(3,4-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-ethylphenyl]propanoate
CID 142821085

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate (CID 10275818) is ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate is CCOC(=O)CCN1CCCc2c(OCCc3nc(-c4ccc(F)cc4)oc3C)cccc21.
What is the InChIKey of ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?
The InChIKey is XFYKLNZRAPFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-3-31-25(30)13-16-29-15-5-6-21-23(29)7-4-8-24(21)32-17-14-22-18(2)33-26(28-22)19-9-11-20(27)12-10-19/h4,7-12H,3,5-6,13-17H2,1-2H3.
What are the key properties of ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate?
ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate has a molecular weight of 452.53 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-2H-quinolin-1-yl]propanoate is sourced from PubChem (CID 10275818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).