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

C23H24O4 — CID 67375575

IUPACmethyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H24O4/c1-27-23(26)20-13-11-19(12-14-20)22(25)15-21(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-14,16H,2-6,15H2,1H3
InChIKeyLHQZCKKVQUNGPB-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.98
Rot. Bonds6

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

methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate (PubChem CID 67375575) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
PubChem CID67375575
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Namemethyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CC(=O)c2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C23H24O4/c1-27-23(26)20-13-11-19(12-14-20)22(25)15-21(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-14,16H,2-6,15H2,1H3
InChIKeyLHQZCKKVQUNGPB-UHFFFAOYSA-N
XLogP4.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-cyclohexylphenyl)methylamino]benzoate
CID 67485130
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)-2-(methylamino)ethanone
CID 82082215
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
1-(4-cyclohexylphenyl)-4,4,4-trifluorobutane-1,3-dione
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2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
methyl 4-[(4-cyclohexylanilino)methyl]benzoate;methyl 4-formylbenzoate
CID 87417840
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
1-[4-(4-cyclohexylphenoxy)phenyl]propan-1-one
CID 159588283
methyl 4-[[2-amino-1-(4-cyclohexylphenyl)ethoxy]methyl]benzoate
CID 10595141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate?
The IUPAC name of methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate (CID 67375575) is methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate is COC(=O)c1ccc(C(=O)CC(=O)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate?
The InChIKey is LHQZCKKVQUNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-27-23(26)20-13-11-19(12-14-20)22(25)15-21(24)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h7-14,16H,2-6,15H2,1H3.
What are the key properties of methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate?
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate has a molecular weight of 364.44 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate is sourced from PubChem (CID 67375575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).