methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate

C23H26O4 — CID 58428312

IUPACmethyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
SMILESCCCCCCc1ccc(C(=O)CC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H26O4/c1-3-4-5-6-7-17-8-10-18(11-9-17)21(24)16-22(25)19-12-14-20(15-13-19)23(26)27-2/h8-15H,3-7,16H2,1-2H3
InChIKeyOUXNQFHGEQRZLR-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.05
Rot. Bonds10

About methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate

methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate (PubChem CID 58428312) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
PubChem CID58428312
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Namemethyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
SMILESCCCCCCc1ccc(C(=O)CC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C23H26O4/c1-3-4-5-6-7-17-8-10-18(11-9-17)21(24)16-22(25)19-12-14-20(15-13-19)23(26)27-2/h8-15H,3-7,16H2,1-2H3
InChIKeyOUXNQFHGEQRZLR-UHFFFAOYSA-N
XLogP5.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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methyl 4-nonanoylbenzoate
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ethyl 4-octylbenzoate
CID 19591720
1-(4-hexylphenyl)-3-methoxypropan-1-one
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phenyl 4-octadecylbenzoate
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dimethyl 5-decylbenzene-1,3-dicarboxylate
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2-bromo-1-(4-octylphenyl)ethanone
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(4-heptylphenyl) 4-hexanoylbenzoate
CID 86135918

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate?
The IUPAC name of methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate (CID 58428312) is methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate is CCCCCCc1ccc(C(=O)CC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate?
The InChIKey is OUXNQFHGEQRZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-3-4-5-6-7-17-8-10-18(11-9-17)21(24)16-22(25)19-12-14-20(15-13-19)23(26)27-2/h8-15H,3-7,16H2,1-2H3.
What are the key properties of methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate?
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate has a molecular weight of 366.46 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate is sourced from PubChem (CID 58428312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).