methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate

C24H24FNO4 — CID 139807907

IUPACmethyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate
SMILESCOC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C24H24FNO4/c1-15(2)26-23(16-8-10-17(25)11-9-16)20(13-12-18(27)14-22(28)30-3)19-6-4-5-7-21(19)24(26)29/h4-13,15,18,27H,14H2,1-3H3/b13-12+
InChIKeyXWDOOXVFIUAHPS-OUKQBFOZSA-N
MW409.46 g/mol
LogP4.33
Rot. Bonds6

About methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate

methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate (PubChem CID 139807907) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate
PubChem CID139807907
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Namemethyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate
SMILESCOC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C24H24FNO4/c1-15(2)26-23(16-8-10-17(25)11-9-16)20(13-12-18(27)14-22(28)30-3)19-6-4-5-7-21(19)24(26)29/h4-13,15,18,27H,14H2,1-3H3/b13-12+
InChIKeyXWDOOXVFIUAHPS-OUKQBFOZSA-N
XLogP4.33
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
The IUPAC name of methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate (CID 139807907) is methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate.
What is the SMILES notation for methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
The canonical SMILES for methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate is COC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)n(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
The InChIKey is XWDOOXVFIUAHPS-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-15(2)26-23(16-8-10-17(25)11-9-16)20(13-12-18(27)14-22(28)30-3)19-6-4-5-7-21(19)24(26)29/h4-13,15,18,27H,14H2,1-3H3/b13-12+.
What are the key properties of methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate?
methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate has a molecular weight of 409.46 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoate is sourced from PubChem (CID 139807907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).