methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate

C19H16O5 — CID 8840169

IUPACmethyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H16O5/c1-13(20)16-4-3-5-17(12-16)24-18(21)11-8-14-6-9-15(10-7-14)19(22)23-2/h3-12H,1-2H3/b11-8+
InChIKeyWCDUOFIBANYNJF-DHZHZOJOSA-N
MW324.33 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate (PubChem CID 8840169) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
PubChem CID8840169
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Namemethyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Oc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H16O5/c1-13(20)16-4-3-5-17(12-16)24-18(21)11-8-14-6-9-15(10-7-14)19(22)23-2/h3-12H,1-2H3/b11-8+
InChIKeyWCDUOFIBANYNJF-DHZHZOJOSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7924215
methyl 3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924255
methyl 4-[(E)-3-(4-cyanophenoxy)-3-oxoprop-1-enyl]benzoate
CID 8765861
[3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-ethenylbenzoate
CID 102244216
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
methyl 4-[(E)-3-(1,3-benzodioxol-5-yloxy)-3-oxoprop-1-enyl]benzoate
CID 8001269
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192
methyl 3-acetyloxybenzoate
CID 577969
methyl 3-acetylbenzoate
CID 15094405
methyl 4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybenzoate
CID 2404751

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate (CID 8840169) is methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Oc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate?
The InChIKey is WCDUOFIBANYNJF-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16O5/c1-13(20)16-4-3-5-17(12-16)24-18(21)11-8-14-6-9-15(10-7-14)19(22)23-2/h3-12H,1-2H3/b11-8+.
What are the key properties of methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate has a molecular weight of 324.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).