ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate

C17H23NO3 — CID 170496739

IUPACethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCCNC)cc1
InChIInChI=1S/C17H23NO3/c1-3-21-17(20)12-11-16(19)15-9-7-14(8-10-15)6-4-5-13-18-2/h4,6-10,18H,3,5,11-13H2,1-2H3
InChIKeyUJPSXTNUGAWXBJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.84
Rot. Bonds9

About ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate

ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate (PubChem CID 170496739) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
PubChem CID170496739
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1ccc(C=CCCNC)cc1
InChIInChI=1S/C17H23NO3/c1-3-21-17(20)12-11-16(19)15-9-7-14(8-10-15)6-4-5-13-18-2/h4,6-10,18H,3,5,11-13H2,1-2H3
InChIKeyUJPSXTNUGAWXBJ-UHFFFAOYSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
ethyl 4-[4-(3-chloroprop-1-enyl)phenyl]-4-oxobutanoate
CID 169478270
ethyl 4-[4-(4-azidobut-1-enyl)phenyl]-4-oxobutanoate
CID 170486264
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
ethyl 4-[4-(3-azidoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169462686
tert-butyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496655
methyl 4-[4-(4-amino-4-oxobut-1-enyl)phenyl]-4-oxobutanoate
CID 170798880
4-(4-ethoxyphenyl)-N-methylbut-3-en-1-amine
CID 79593374
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
N-[4-[4-(hydrazinecarbonyl)phenyl]but-3-enyl]acetamide
CID 170489043
ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
CID 170496630
ethyl 7-(4-bromophenyl)-4,7-dioxoheptanoate;methanamine
CID 123826611

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate (CID 170496739) is ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1ccc(C=CCCNC)cc1.
What is the InChIKey of ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate?
The InChIKey is UJPSXTNUGAWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-21-17(20)12-11-16(19)15-9-7-14(8-10-15)6-4-5-13-18-2/h4,6-10,18H,3,5,11-13H2,1-2H3.
What are the key properties of ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate?
ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate has a molecular weight of 289.38 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[4-(methylamino)but-1-enyl]phenyl]-4-oxobutanoate is sourced from PubChem (CID 170496739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).