methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate

C25H28O3 — CID 166607011

IUPACmethyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)C1CC2(CCc3ccccc3)CC1(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C25H28O3/c1-28-23(27)21-16-24(15-14-20-10-6-3-7-11-20)17-25(21,18-24)22(26)13-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3
InChIKeyAXDRUHNNXNRZTA-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.78
Rot. Bonds8

About methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate

methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 166607011) has the molecular formula C25H28O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID166607011
Molecular FormulaC25H28O3
Molecular Weight376.50 g/mol
Exact Mass376.20
IUPAC Namemethyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)C1CC2(CCc3ccccc3)CC1(C(=O)CCc1ccccc1)C2
InChIInChI=1S/C25H28O3/c1-28-23(27)21-16-24(15-14-20-10-6-3-7-11-20)17-25(21,18-24)22(26)13-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3
InChIKeyAXDRUHNNXNRZTA-UHFFFAOYSA-N
XLogP4.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
methyl 2-[2-(3H-inden-1-yl)-3-oxo-1H-inden-2-yl]acetate
CID 20693167
Methyl 1,4-dimethyl-7-oxo-5,6-diphenyl-2-phenylselanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
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methyl 2-(1,4a-dimethyl-2-oxo-4,9-dihydro-3H-phenanthren-1-yl)acetate
CID 134100435
Methyl (4Z)-3,3-diphenylhex-4-enoate
CID 14338218
9H-Fluorene-9,9-dipropanoic acid, dimethyl ester
CID 11359686
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
Methyl 3,4-diphenylbutanoate
CID 72117052
2,2'-Spirobi[2H-indene]-5-butanoic acid, 1,1',3,3'-tetrahydro-, methyl ester
CID 382742
Methyl 5-oxo-2-phenylcyclohexanecarboxylate
CID 372277
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate (CID 166607011) is methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate is COC(=O)C1CC2(CCc3ccccc3)CC1(C(=O)CCc1ccccc1)C2.
What is the InChIKey of methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is AXDRUHNNXNRZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3/c1-28-23(27)21-16-24(15-14-20-10-6-3-7-11-20)17-25(21,18-24)22(26)13-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3.
What are the key properties of methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate?
methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylethyl)-1-(3-phenylpropanoyl)bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 166607011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).