4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate

C23H24O6 — CID 167610657

IUPAC4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
SMILESCOCCCCOC(=O)c1ccc(C(=O)CC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H24O6/c1-16(24)17-5-7-18(8-6-17)21(25)15-22(26)19-9-11-20(12-10-19)23(27)29-14-4-3-13-28-2/h5-12H,3-4,13-15H2,1-2H3
InChIKeyKZORCEBWRMPCHQ-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.93
Rot. Bonds11

About 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate

4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate (PubChem CID 167610657) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate.

Molecular Properties

Compound Name4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
PubChem CID167610657
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate
SMILESCOCCCCOC(=O)c1ccc(C(=O)CC(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C23H24O6/c1-16(24)17-5-7-18(8-6-17)21(25)15-22(26)19-9-11-20(12-10-19)23(27)29-14-4-3-13-28-2/h5-12H,3-4,13-15H2,1-2H3
InChIKeyKZORCEBWRMPCHQ-UHFFFAOYSA-N
XLogP3.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 158601730
methane;4-methoxybutyl 4-acetylbenzoate;2-methoxyethyl 4-acetylbenzoate
CID 160656941
3-methoxypropyl 4-sulfanylbenzoate
CID 107018239
6-methoxyhexanoyloxymethyl 4-acetylbenzoate
CID 23396590
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
2-(4-acetylbenzoyl)oxyethyl 4-(methoxymethyl)benzoate;methane
CID 158740557
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
2-[6-(2-methoxyethoxy)naphthalen-2-yl]oxyethyl 4-acetylbenzoate
CID 58800513
4-O-[2-[2-(4-acetylbenzoyl)oxyethoxy-ethylphosphoryl]oxyethyl] 1-O-(2-methoxyethyl) benzene-1,4-dicarboxylate;methane
CID 162163642

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate?
The IUPAC name of 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate (CID 167610657) is 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate.
What is the SMILES notation for 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate?
The canonical SMILES for 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate is COCCCCOC(=O)c1ccc(C(=O)CC(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate?
The InChIKey is KZORCEBWRMPCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6/c1-16(24)17-5-7-18(8-6-17)21(25)15-22(26)19-9-11-20(12-10-19)23(27)29-14-4-3-13-28-2/h5-12H,3-4,13-15H2,1-2H3.
What are the key properties of 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate?
4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 4-[3-(4-acetylphenyl)-3-oxopropanoyl]benzoate is sourced from PubChem (CID 167610657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).