dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate

C32H34O6 — CID 102390284

IUPACdibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
SMILESCOc1ccc(C(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C2CCCCC2=O)cc1
InChIInChI=1S/C32H34O6/c1-36-26-18-16-25(17-19-26)28(27-14-8-9-15-30(27)33)20-29(31(34)37-21-23-10-4-2-5-11-23)32(35)38-22-24-12-6-3-7-13-24/h2-7,10-13,16-19,27-29H,8-9,14-15,20-22H2,1H3
InChIKeyBGYPXWKFRVQACI-UHFFFAOYSA-N
MW514.62 g/mol
LogP6.03
Rot. Bonds11

About dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate

dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate (PubChem CID 102390284) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
PubChem CID102390284
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Namedibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate
SMILESCOc1ccc(C(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C2CCCCC2=O)cc1
InChIInChI=1S/C32H34O6/c1-36-26-18-16-25(17-19-26)28(27-14-8-9-15-30(27)33)20-29(31(34)37-21-23-10-4-2-5-11-23)32(35)38-22-24-12-6-3-7-13-24/h2-7,10-13,16-19,27-29H,8-9,14-15,20-22H2,1H3
InChIKeyBGYPXWKFRVQACI-UHFFFAOYSA-N
XLogP6.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
benzyl (1S)-2-oxocyclohexane-1-carboxylate
CID 69403132
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
3-cyclohexyl-3-(4-methoxyphenyl)propanoic acid
CID 82045590
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate?
The IUPAC name of dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate (CID 102390284) is dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate?
The canonical SMILES for dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate is COc1ccc(C(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)C2CCCCC2=O)cc1.
What is the InChIKey of dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate?
The InChIKey is BGYPXWKFRVQACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-36-26-18-16-25(17-19-26)28(27-14-8-9-15-30(27)33)20-29(31(34)37-21-23-10-4-2-5-11-23)32(35)38-22-24-12-6-3-7-13-24/h2-7,10-13,16-19,27-29H,8-9,14-15,20-22H2,1H3.
What are the key properties of dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate?
dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate has a molecular weight of 514.62 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[2-(4-methoxyphenyl)-2-(2-oxocyclohexyl)ethyl]propanedioate is sourced from PubChem (CID 102390284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).