dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate

C26H23FO5 — CID 11510338

IUPACdibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate
SMILESO=CC[C@@H](c1ccc(F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23FO5/c27-22-13-11-21(12-14-22)23(15-16-28)24(25(29)31-17-19-7-3-1-4-8-19)26(30)32-18-20-9-5-2-6-10-20/h1-14,16,23-24H,15,17-18H2/t23-/m0/s1
InChIKeyKNQSMLYHJPCPQT-QHCPKHFHSA-N
MW434.46 g/mol
LogP4.60
Rot. Bonds10

About dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate

dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate (PubChem CID 11510338) has the molecular formula C26H23FO5 and a molecular weight of 434.46 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate
PubChem CID11510338
Molecular FormulaC26H23FO5
Molecular Weight434.46 g/mol
Exact Mass434.15
IUPAC Namedibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate
SMILESO=CC[C@@H](c1ccc(F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23FO5/c27-22-13-11-21(12-14-22)23(15-16-28)24(25(29)31-17-19-7-3-1-4-8-19)26(30)32-18-20-9-5-2-6-10-20/h1-14,16,23-24H,15,17-18H2/t23-/m0/s1
InChIKeyKNQSMLYHJPCPQT-QHCPKHFHSA-N
XLogP4.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate (CID 11510338) is dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate is O=CC[C@@H](c1ccc(F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate?
The InChIKey is KNQSMLYHJPCPQT-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23FO5/c27-22-13-11-21(12-14-22)23(15-16-28)24(25(29)31-17-19-7-3-1-4-8-19)26(30)32-18-20-9-5-2-6-10-20/h1-14,16,23-24H,15,17-18H2/t23-/m0/s1.
What are the key properties of dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate?
dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate has a molecular weight of 434.46 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 11510338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).