methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate

C15H17NO4 — CID 170798880

IUPACmethyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C=CCC(N)=O)cc1
InChIInChI=1S/C15H17NO4/c1-20-15(19)10-9-13(17)12-7-5-11(6-8-12)3-2-4-14(16)18/h2-3,5-8H,4,9-10H2,1H3,(H2,16,18)
InChIKeyRYONQMLENNZPNI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.71
Rot. Bonds7

About methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate

methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate (PubChem CID 170798880) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
PubChem CID170798880
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1ccc(C=CCC(N)=O)cc1
InChIInChI=1S/C15H17NO4/c1-20-15(19)10-9-13(17)12-7-5-11(6-8-12)3-2-4-14(16)18/h2-3,5-8H,4,9-10H2,1H3,(H2,16,18)
InChIKeyRYONQMLENNZPNI-UHFFFAOYSA-N
XLogP1.71
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate with MolForge

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Related Compounds

4-[4-(2-cyanoacetyl)phenyl]but-3-enamide
CID 170798579
4-[4-(hydrazinecarbonyl)phenyl]but-3-enamide
CID 170798274
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
4-(4-prop-1-en-2-ylphenyl)but-3-enamide
CID 170797716
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
CID 170496739
4-(4-hydrazinylphenyl)but-3-enamide
CID 170797562
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
(E)-4-(4-fluorophenyl)but-3-enamide
CID 101344371
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate (CID 170798880) is methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate is COC(=O)CCC(=O)c1ccc(C=CCC(N)=O)cc1.
What is the InChIKey of methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate?
The InChIKey is RYONQMLENNZPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-15(19)10-9-13(17)12-7-5-11(6-8-12)3-2-4-14(16)18/h2-3,5-8H,4,9-10H2,1H3,(H2,16,18).
What are the key properties of methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate?
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate has a molecular weight of 275.30 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 170798880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).