ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate

C26H26ClFN2O3 — CID 177381019

IUPACethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate
SMILESCCOC(=O)CCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIInChI=1S/C26H26ClFN2O3/c1-2-32-25(31)13-15-30-14-12-23-18(16-30)10-11-24(29-23)33-17-19-6-5-8-21(26(19)27)20-7-3-4-9-22(20)28/h3-11H,2,12-17H2,1H3
InChIKeyGZAZZEWGLOEZOT-UHFFFAOYSA-N
MW468.96 g/mol
LogP5.43
Rot. Bonds8

About ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate

ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate (PubChem CID 177381019) has the molecular formula C26H26ClFN2O3 and a molecular weight of 468.96 g/mol. Its IUPAC name is ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate
PubChem CID177381019
Molecular FormulaC26H26ClFN2O3
Molecular Weight468.96 g/mol
Exact Mass468.16
IUPAC Nameethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate
SMILESCCOC(=O)CCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIInChI=1S/C26H26ClFN2O3/c1-2-32-25(31)13-15-30-14-12-23-18(16-30)10-11-24(29-23)33-17-19-6-5-8-21(26(19)27)20-7-3-4-9-22(20)28/h3-11H,2,12-17H2,1H3
InChIKeyGZAZZEWGLOEZOT-UHFFFAOYSA-N
XLogP5.43
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate?
The IUPAC name of ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate (CID 177381019) is ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate is CCOC(=O)CCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1.
What is the InChIKey of ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate?
The InChIKey is GZAZZEWGLOEZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O3/c1-2-32-25(31)13-15-30-14-12-23-18(16-30)10-11-24(29-23)33-17-19-6-5-8-21(26(19)27)20-7-3-4-9-22(20)28/h3-11H,2,12-17H2,1H3.
What are the key properties of ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate?
ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate has a molecular weight of 468.96 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-chloro-3-(2-fluorophenyl)phenyl]methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]propanoate is sourced from PubChem (CID 177381019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).