methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

C12H12O4 — CID 11252976

IUPACmethyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-8H,1-2H3/b8-7+
InChIKeyPZFZTRCQJQJNNP-BQYQJAHWSA-N
MW220.22 g/mol
LogP1.61
Rot. Bonds4

About methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 11252976) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID11252976
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-8H,1-2H3/b8-7+
InChIKeyPZFZTRCQJQJNNP-BQYQJAHWSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.61
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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Related Compounds

Methylparaben
CID 7456
Avobenzone
CID 51040
Yangonin
CID 5281575
4'-Methoxyacetophenone
CID 7476
4-Methoxybenzaldehyde
CID 31244
4-Methoxycinnamic Acid
CID 699414
Methyl anisate
CID 8499
Anisylacetone
CID 61007
Methyl 2-Methoxybenzoate
CID 61151
4-Methoxybenzoic Acid
CID 7478
Phenyl benzoate
CID 7169
3-Methoxybenzoic Acid
CID 11461

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 11252976) is methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is PZFZTRCQJQJNNP-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-8H,1-2H3/b8-7+.
What are the key properties of methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 11252976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).