ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate

C29H25ClF3NO4 — CID 66698950

IUPACethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cccc4cnccc34)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C29H25ClF3NO4/c1-3-37-27(35)20-9-7-19(8-10-20)17-38-22-11-12-23(26(30)15-22)18(2)28(36,29(31,32)33)25-6-4-5-21-16-34-14-13-24(21)25/h4-16,18,36H,3,17H2,1-2H3
InChIKeySWLTXNVTUQZIMV-UHFFFAOYSA-N
MW543.97 g/mol
LogP7.20
Rot. Bonds8

About ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate

ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate (PubChem CID 66698950) has the molecular formula C29H25ClF3NO4 and a molecular weight of 543.97 g/mol. Its IUPAC name is ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate
PubChem CID66698950
Molecular FormulaC29H25ClF3NO4
Molecular Weight543.97 g/mol
Exact Mass543.14
IUPAC Nameethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate
SMILESCCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cccc4cnccc34)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C29H25ClF3NO4/c1-3-37-27(35)20-9-7-19(8-10-20)17-38-22-11-12-23(26(30)15-22)18(2)28(36,29(31,32)33)25-6-4-5-21-16-34-14-13-24(21)25/h4-16,18,36H,3,17H2,1-2H3
InChIKeySWLTXNVTUQZIMV-UHFFFAOYSA-N
XLogP7.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.97
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate?
The IUPAC name of ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate (CID 66698950) is ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate?
The canonical SMILES for ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate is CCOC(=O)c1ccc(COc2ccc(C(C)C(O)(c3cccc4cnccc34)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate?
The InChIKey is SWLTXNVTUQZIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF3NO4/c1-3-37-27(35)20-9-7-19(8-10-20)17-38-22-11-12-23(26(30)15-22)18(2)28(36,29(31,32)33)25-6-4-5-21-16-34-14-13-24(21)25/h4-16,18,36H,3,17H2,1-2H3.
What are the key properties of ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate?
ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate has a molecular weight of 543.97 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenoxy]methyl]benzoate is sourced from PubChem (CID 66698950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).