methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate

C15H19NO3 — CID 54335728

IUPACmethyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(=CN(C)C)C(C)=O)cc1
InChIInChI=1S/C15H19NO3/c1-11(17)14(10-16(2)3)13-7-5-12(6-8-13)9-15(18)19-4/h5-8,10H,9H2,1-4H3
InChIKeyTVIKNDFMOIXTLQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.89
Rot. Bonds5

About methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate

methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate (PubChem CID 54335728) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate
PubChem CID54335728
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(=CN(C)C)C(C)=O)cc1
InChIInChI=1S/C15H19NO3/c1-11(17)14(10-16(2)3)13-7-5-12(6-8-13)9-15(18)19-4/h5-8,10H,9H2,1-4H3
InChIKeyTVIKNDFMOIXTLQ-UHFFFAOYSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate (CID 54335728) is methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate is COC(=O)Cc1ccc(C(=CN(C)C)C(C)=O)cc1.
What is the InChIKey of methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate?
The InChIKey is TVIKNDFMOIXTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(17)14(10-16(2)3)13-7-5-12(6-8-13)9-15(18)19-4/h5-8,10H,9H2,1-4H3.
What are the key properties of methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate?
methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate has a molecular weight of 261.32 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(dimethylamino)-3-oxobut-1-en-2-yl]phenyl]acetate is sourced from PubChem (CID 54335728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).