ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate

C28H35FO4 — CID 15125125

IUPACethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate
SMILESCCOC(=O)CCCCCC(c1ccc(F)cc1)c1c(C)c(/C=C/C(C)=O)c(C)c(C)c1O
InChIInChI=1S/C28H35FO4/c1-6-33-26(31)11-9-7-8-10-25(22-13-15-23(29)16-14-22)27-21(5)24(17-12-18(2)30)19(3)20(4)28(27)32/h12-17,25,32H,6-11H2,1-5H3/b17-12+
InChIKeyOAFDKCIZVFFOMF-SFQUDFHCSA-N
MW454.58 g/mol
LogP6.70
Rot. Bonds11

About ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate

ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate (PubChem CID 15125125) has the molecular formula C28H35FO4 and a molecular weight of 454.58 g/mol. Its IUPAC name is ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate.

Molecular Properties

Compound Nameethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate
PubChem CID15125125
Molecular FormulaC28H35FO4
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Nameethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate
SMILESCCOC(=O)CCCCCC(c1ccc(F)cc1)c1c(C)c(/C=C/C(C)=O)c(C)c(C)c1O
InChIInChI=1S/C28H35FO4/c1-6-33-26(31)11-9-7-8-10-25(22-13-15-23(29)16-14-22)27-21(5)24(17-12-18(2)30)19(3)20(4)28(27)32/h12-17,25,32H,6-11H2,1-5H3/b17-12+
InChIKeyOAFDKCIZVFFOMF-SFQUDFHCSA-N
XLogP6.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate?
The IUPAC name of ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate (CID 15125125) is ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate.
What is the SMILES notation for ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate?
The canonical SMILES for ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate is CCOC(=O)CCCCCC(c1ccc(F)cc1)c1c(C)c(/C=C/C(C)=O)c(C)c(C)c1O.
What is the InChIKey of ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate?
The InChIKey is OAFDKCIZVFFOMF-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H35FO4/c1-6-33-26(31)11-9-7-8-10-25(22-13-15-23(29)16-14-22)27-21(5)24(17-12-18(2)30)19(3)20(4)28(27)32/h12-17,25,32H,6-11H2,1-5H3/b17-12+.
What are the key properties of ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate?
ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate has a molecular weight of 454.58 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate is sourced from PubChem (CID 15125125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).