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

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

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Related Compounds

4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]butanoic acid
CID 156880226
4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid
CID 156880083
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)isoquinoline-1-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 156880194
(2S)-2-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(oxan-4-yl)quinolin-2-yl]amino]-3-hydroxy-2-methylpropanal
CID 166778786
4-[7-amino-5,6-difluoro-3-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755136
(3S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(oxan-4-yl)isoquinolin-1-yl]oxypyrrolidin-2-one
CID 168754367
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
CID 156879986
ethyl 1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-[(2R)-oxolan-2-yl]indole-3-carboxylate
CID 156877201
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
CID 166773195
ethyl 6-(2-amino-6-chloroquinazolin-4-yl)hexanoate
CID 151140102
trans-ethyl (1S,2S)-2-[1-(4-fluoro-3-methylphenyl)-5-methyl-2-(oxan-4-yl)indol-3-yl]cyclopropane-1-carboxylate
CID 174145339
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255

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).