dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane

C31H31F3O5 — CID 145154816

IUPACdibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane
SMILESCC.O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O5.C2H6/c30-29(31,32)22-13-11-21(12-14-22)25-23(15-16-24(25)33)26(27(34)36-17-19-7-3-1-4-8-19)28(35)37-18-20-9-5-2-6-10-20;1-2/h1-14,23,25-26H,15-18H2;1-2H3
InChIKeyAESYAXRHPJUHEN-UHFFFAOYSA-N
MW540.58 g/mol
LogP6.90
Rot. Bonds8

About dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane

dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane (PubChem CID 145154816) has the molecular formula C31H31F3O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane.

Molecular Properties

Compound Namedibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane
PubChem CID145154816
Molecular FormulaC31H31F3O5
Molecular Weight540.58 g/mol
Exact Mass540.21
IUPAC Namedibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane
SMILESCC.O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O5.C2H6/c30-29(31,32)22-13-11-21(12-14-22)25-23(15-16-24(25)33)26(27(34)36-17-19-7-3-1-4-8-19)28(35)37-18-20-9-5-2-6-10-20;1-2/h1-14,23,25-26H,15-18H2;1-2H3
InChIKeyAESYAXRHPJUHEN-UHFFFAOYSA-N
XLogP6.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
[3-Ethoxy-3-oxo-2-[4-(trifluoromethyl)phenyl]propyl] benzoate
CID 127033386
dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 11510338
ethyl (2R,6R)-2-(4-methylphenyl)-6-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 49766199
[4-Fluoro-3-oxo-4-(4-phenylphenyl)octyl] benzoate
CID 49818394
ethyl (2R,6R)-6-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)-2,5-dihydropyran-3-carboxylate
CID 102043079
dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 134846305
dibenzyl 2-[(1R)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]propanedioate
CID 134940894
dibenzyl 2-[(E,1R)-4,4,4-trifluoro-1-phenylbut-2-enyl]propanedioate
CID 134955446
methyl (2R,3R,4S)-6-(4-fluorophenyl)-2,4-dimethyl-5-oxo-3-phenylmethoxyhexanoate
CID 135035381
trifluoromethyl 4-[(1R,2S)-2-(2,4-dimethylpentan-3-yloxycarbonyl)-3-oxocyclopentyl]benzoate
CID 135054880

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane?
The IUPAC name of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane (CID 145154816) is dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane.
What is the SMILES notation for dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane?
The canonical SMILES for dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane is CC.O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane?
The InChIKey is AESYAXRHPJUHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O5.C2H6/c30-29(31,32)22-13-11-21(12-14-22)25-23(15-16-24(25)33)26(27(34)36-17-19-7-3-1-4-8-19)28(35)37-18-20-9-5-2-6-10-20;1-2/h1-14,23,25-26H,15-18H2;1-2H3.
What are the key properties of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane?
dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane has a molecular weight of 540.58 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate;ethane is sourced from PubChem (CID 145154816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).