ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate

C27H30FNO4 — CID 156880221

IUPACethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate
SMILESCCOC(=O)CCCc1nc(C2CCOCC2)c(-c2ccc(F)c(C)c2)c2ccc(O)cc12
InChIInChI=1S/C27H30FNO4/c1-3-33-25(31)6-4-5-24-22-16-20(30)8-9-21(22)26(19-7-10-23(28)17(2)15-19)27(29-24)18-11-13-32-14-12-18/h7-10,15-16,18,30H,3-6,11-14H2,1-2H3
InChIKeyYDPFDVZSDPTGOK-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.83
Rot. Bonds7

About ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate

ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate (PubChem CID 156880221) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate
PubChem CID156880221
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Nameethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate
SMILESCCOC(=O)CCCc1nc(C2CCOCC2)c(-c2ccc(F)c(C)c2)c2ccc(O)cc12
InChIInChI=1S/C27H30FNO4/c1-3-33-25(31)6-4-5-24-22-16-20(30)8-9-21(22)26(19-7-10-23(28)17(2)15-19)27(29-24)18-11-13-32-14-12-18/h7-10,15-16,18,30H,3-6,11-14H2,1-2H3
InChIKeyYDPFDVZSDPTGOK-UHFFFAOYSA-N
XLogP5.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate (CID 156880221) is ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate is CCOC(=O)CCCc1nc(C2CCOCC2)c(-c2ccc(F)c(C)c2)c2ccc(O)cc12.
What is the InChIKey of ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate?
The InChIKey is YDPFDVZSDPTGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-3-33-25(31)6-4-5-24-22-16-20(30)8-9-21(22)26(19-7-10-23(28)17(2)15-19)27(29-24)18-11-13-32-14-12-18/h7-10,15-16,18,30H,3-6,11-14H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate?
ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate has a molecular weight of 451.54 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoate is sourced from PubChem (CID 156880221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).