methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate

C12H12O4 — CID 59834383

IUPACmethyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-15-8-10(12(14)16-2)11(13)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-
InChIKeyWUFOJMHBQDEIIJ-NTMALXAHSA-N
MW220.22 g/mol
LogP1.57
Rot. Bonds4

About methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate

methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate (PubChem CID 59834383) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
PubChem CID59834383
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Namemethyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
SMILESCO/C=C(\C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C12H12O4/c1-15-8-10(12(14)16-2)11(13)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-
InChIKeyWUFOJMHBQDEIIJ-NTMALXAHSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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1-(4-hydroxyphenyl)-3-methoxy-2-phenylprop-2-en-1-one
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bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
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(E)-2-(benzenecarboximidoyl)-3-methoxyprop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate (CID 59834383) is methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate is CO/C=C(\C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate?
The InChIKey is WUFOJMHBQDEIIJ-NTMALXAHSA-N. The full InChI is InChI=1S/C12H12O4/c1-15-8-10(12(14)16-2)11(13)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-.
What are the key properties of methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate?
methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate has a molecular weight of 220.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate is sourced from PubChem (CID 59834383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).