ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate

C24H31NO4 — CID 155675106

IUPACethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1c(/C=C/C(C)(C)O)c(C)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H31NO4/c1-5-29-22(26)13-9-12-21-20(14-15-24(3,4)28)18(2)16-25(23(21)27)17-19-10-7-6-8-11-19/h6-8,10-11,14-16,28H,5,9,12-13,17H2,1-4H3/b15-14+
InChIKeyPZIDXJVLTXBDPU-CCEZHUSRSA-N
MW397.52 g/mol
LogP3.87
Rot. Bonds9

About ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate

ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate (PubChem CID 155675106) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate
PubChem CID155675106
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1c(/C=C/C(C)(C)O)c(C)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C24H31NO4/c1-5-29-22(26)13-9-12-21-20(14-15-24(3,4)28)18(2)16-25(23(21)27)17-19-10-7-6-8-11-19/h6-8,10-11,14-16,28H,5,9,12-13,17H2,1-4H3/b15-14+
InChIKeyPZIDXJVLTXBDPU-CCEZHUSRSA-N
XLogP3.87
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate (CID 155675106) is ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate is CCOC(=O)CCCc1c(/C=C/C(C)(C)O)c(C)cn(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate?
The InChIKey is PZIDXJVLTXBDPU-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-29-22(26)13-9-12-21-20(14-15-24(3,4)28)18(2)16-25(23(21)27)17-19-10-7-6-8-11-19/h6-8,10-11,14-16,28H,5,9,12-13,17H2,1-4H3/b15-14+.
What are the key properties of ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate?
ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate has a molecular weight of 397.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzyl-4-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methyl-2-oxo-3-pyridinyl]butanoate is sourced from PubChem (CID 155675106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).