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

C29H25F3O5 — CID 122550809

IUPACdibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O5/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/h1-14,23,25-26H,15-18H2
InChIKeyFIPGMNVROVERTG-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.87
Rot. Bonds8

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

dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate (PubChem CID 122550809) has the molecular formula C29H25F3O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate
PubChem CID122550809
Molecular FormulaC29H25F3O5
Molecular Weight510.51 g/mol
Exact Mass510.17
IUPAC Namedibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C1CCC(=O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H25F3O5/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/h1-14,23,25-26H,15-18H2
InChIKeyFIPGMNVROVERTG-UHFFFAOYSA-N
XLogP5.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate?
The IUPAC name of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate (CID 122550809) is dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate?
The canonical SMILES for dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate is 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?
The InChIKey is FIPGMNVROVERTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O5/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/h1-14,23,25-26H,15-18H2.
What are the key properties of dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate?
dibenzyl 2-[3-oxo-2-[4-(trifluoromethyl)phenyl]cyclopentyl]propanedioate has a molecular weight of 510.51 g/mol, XLogP of 5.87, 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 is sourced from PubChem (CID 122550809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).