ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate

C20H17BrFNO3 — CID 46865848

IUPACethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cc1nc(-c2ccccc2)c(Br)c2cc(F)ccc12
InChIInChI=1S/C20H17BrFNO3/c1-2-26-20(25)17(24)11-16-14-9-8-13(22)10-15(14)18(21)19(23-16)12-6-4-3-5-7-12/h3-10,17,24H,2,11H2,1H3
InChIKeyLZVPJWWKSRLJST-UHFFFAOYSA-N
MW418.26 g/mol
LogP4.27
Rot. Bonds5

About ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate

ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate (PubChem CID 46865848) has the molecular formula C20H17BrFNO3 and a molecular weight of 418.26 g/mol. Its IUPAC name is ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate
PubChem CID46865848
Molecular FormulaC20H17BrFNO3
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Nameethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate
SMILESCCOC(=O)C(O)Cc1nc(-c2ccccc2)c(Br)c2cc(F)ccc12
InChIInChI=1S/C20H17BrFNO3/c1-2-26-20(25)17(24)11-16-14-9-8-13(22)10-15(14)18(21)19(23-16)12-6-4-3-5-7-12/h3-10,17,24H,2,11H2,1H3
InChIKeyLZVPJWWKSRLJST-UHFFFAOYSA-N
XLogP4.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
ethyl 5-amino-8-fluoro-2,3-diphenylimidazo[2,1-a]isoquinoline-6-carboxylate
CID 137350415
3-ethyl-7-fluoro-2-phenylquinoline-4-carboxylic acid
CID 43823131
ethyl 4-(4-bromophenyl)-7-fluoro-3-iodo-2-phenylpyrido[2,3-b]indole-9-carboxylate
CID 135060193
ethyl 6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-4-carboxylate
CID 162343089
ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
ethyl 2-amino-2-(5-amino-6-phenyl-2-pyridinyl)acetate
CID 118393279
ethyl 2-[(2-bromo-5-fluorophenyl)-hydroxymethyl]butanoate
CID 114078036
ethyl 2-(6-fluoronaphthalen-1-yl)propanoate
CID 58093591
ethyl 2-(4-fluoroanilino)-2-(2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 138983171
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate?
The IUPAC name of ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate (CID 46865848) is ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate?
The canonical SMILES for ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate is CCOC(=O)C(O)Cc1nc(-c2ccccc2)c(Br)c2cc(F)ccc12.
What is the InChIKey of ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate?
The InChIKey is LZVPJWWKSRLJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFNO3/c1-2-26-20(25)17(24)11-16-14-9-8-13(22)10-15(14)18(21)19(23-16)12-6-4-3-5-7-12/h3-10,17,24H,2,11H2,1H3.
What are the key properties of ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate?
ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate has a molecular weight of 418.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate is sourced from PubChem (CID 46865848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).