methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate

C27H24O4 — CID 102526827

IUPACmethyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)CC(c3ccccc3)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24O4/c1-31-27(30)21-14-12-19(13-15-21)24-17-22(28)16-23(18-8-4-2-5-9-18)25(24)26(29)20-10-6-3-7-11-20/h2-15,23-25H,16-17H2,1H3
InChIKeyQYSWETWVZLEVMI-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.20
Rot. Bonds5

About methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate

methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate (PubChem CID 102526827) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
PubChem CID102526827
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Namemethyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
SMILESCOC(=O)c1ccc(C2CC(=O)CC(c3ccccc3)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H24O4/c1-31-27(30)21-14-12-19(13-15-21)24-17-22(28)16-23(18-8-4-2-5-9-18)25(24)26(29)20-10-6-3-7-11-20/h2-15,23-25H,16-17H2,1H3
InChIKeyQYSWETWVZLEVMI-UHFFFAOYSA-N
XLogP5.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzoyl-4-phenylcyclopentan-1-one
CID 71733706
methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate
CID 102503525
dioxolan-4-amine;methyl benzoate
CID 87476629
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
4-benzoyl-3-phenylcyclohexan-1-one
CID 14273389
dimethyl (1S,8R,11R,12R)-11,12-dibenzoyltricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 132961918
methyl benzoate azide
CID 161139797
methyl 4-(2-methylcyclopentyl)benzoate
CID 138974575

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate?
The IUPAC name of methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate (CID 102526827) is methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate.
What is the SMILES notation for methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate?
The canonical SMILES for methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate is COC(=O)c1ccc(C2CC(=O)CC(c3ccccc3)C2C(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate?
The InChIKey is QYSWETWVZLEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-31-27(30)21-14-12-19(13-15-21)24-17-22(28)16-23(18-8-4-2-5-9-18)25(24)26(29)20-10-6-3-7-11-20/h2-15,23-25H,16-17H2,1H3.
What are the key properties of methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate?
methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate has a molecular weight of 412.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate is sourced from PubChem (CID 102526827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).