3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid

C19H16O6 — CID 56627182

IUPAC3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESCC(=O)Oc1ccc(C(=O)Oc2ccc(C=C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C19H16O6/c1-12(18(21)22)11-14-3-7-17(8-4-14)25-19(23)15-5-9-16(10-6-15)24-13(2)20/h3-11H,1-2H3,(H,21,22)
InChIKeyIAJQIRZLNIWWDL-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.32
Rot. Bonds5

About 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid

3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 56627182) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
PubChem CID56627182
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
SMILESCC(=O)Oc1ccc(C(=O)Oc2ccc(C=C(C)C(=O)O)cc2)cc1
InChIInChI=1S/C19H16O6/c1-12(18(21)22)11-14-3-7-17(8-4-14)25-19(23)15-5-9-16(10-6-15)24-13(2)20/h3-11H,1-2H3,(H,21,22)
InChIKeyIAJQIRZLNIWWDL-UHFFFAOYSA-N
XLogP3.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093
3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid
CID 123813145
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-2-methyl-3-(4-propanoyloxyphenyl)prop-2-enoic acid
CID 70408331
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
CID 171377752
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid (CID 56627182) is 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid is CC(=O)Oc1ccc(C(=O)Oc2ccc(C=C(C)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is IAJQIRZLNIWWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-12(18(21)22)11-14-3-7-17(8-4-14)25-19(23)15-5-9-16(10-6-15)24-13(2)20/h3-11H,1-2H3,(H,21,22).
What are the key properties of 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid?
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 340.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 56627182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).