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

C27H29FN2O3 — CID 59369240

IUPACethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(COc2cccc3c2N(Cc2cccnc2)CCC3)cc1F
InChIInChI=1S/C27H29FN2O3/c1-2-32-26(31)13-12-22-11-10-20(16-24(22)28)19-33-25-9-3-7-23-8-5-15-30(27(23)25)18-21-6-4-14-29-17-21/h3-4,6-7,9-11,14,16-17H,2,5,8,12-13,15,18-19H2,1H3
InChIKeyOZBCBTWGGQXVPO-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.25
Rot. Bonds9

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

ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (PubChem CID 59369240) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
PubChem CID59369240
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Nameethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(COc2cccc3c2N(Cc2cccnc2)CCC3)cc1F
InChIInChI=1S/C27H29FN2O3/c1-2-32-26(31)13-12-22-11-10-20(16-24(22)28)19-33-25-9-3-7-23-8-5-15-30(27(23)25)18-21-6-4-14-29-17-21/h3-4,6-7,9-11,14,16-17H,2,5,8,12-13,15,18-19H2,1H3
InChIKeyOZBCBTWGGQXVPO-UHFFFAOYSA-N
XLogP5.25
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate (CID 59369240) is ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is CCOC(=O)CCc1ccc(COc2cccc3c2N(Cc2cccnc2)CCC3)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
The InChIKey is OZBCBTWGGQXVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-2-32-26(31)13-12-22-11-10-20(16-24(22)28)19-33-25-9-3-7-23-8-5-15-30(27(23)25)18-21-6-4-14-29-17-21/h3-4,6-7,9-11,14,16-17H,2,5,8,12-13,15,18-19H2,1H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate has a molecular weight of 448.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-8-yl]oxymethyl]phenyl]propanoate is sourced from PubChem (CID 59369240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).