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

C26H23ClO5 — CID 102418765

IUPACdibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
SMILESO=CC[C@@H](c1ccc(Cl)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23ClO5/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
InChIKeyHNYUIXUQICWBMQ-QHCPKHFHSA-N
MW450.92 g/mol
LogP5.12
Rot. Bonds10

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

dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate (PubChem CID 102418765) has the molecular formula C26H23ClO5 and a molecular weight of 450.92 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
PubChem CID102418765
Molecular FormulaC26H23ClO5
Molecular Weight450.92 g/mol
Exact Mass450.12
IUPAC Namedibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
SMILESO=CC[C@@H](c1ccc(Cl)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H23ClO5/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
InChIKeyHNYUIXUQICWBMQ-QHCPKHFHSA-N
XLogP5.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.12
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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Related Compounds

dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
CID 102255036
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
(4-chlorophenyl)methyl 3-amino-3-oxo-2-phenylpropanoate
CID 129239472
dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
CID 101238187
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
benzyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370884
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl (3S)-4-(4-chlorophenyl)-3-methyl-4-oxobutanoate
CID 58237519

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate (CID 102418765) is dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate is O=CC[C@@H](c1ccc(Cl)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate?
The InChIKey is HNYUIXUQICWBMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23ClO5/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-chlorophenyl)-3-oxopropyl]propanedioate?
dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate has a molecular weight of 450.92 g/mol, XLogP of 5.12, 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-chlorophenyl)-3-oxopropyl]propanedioate is sourced from PubChem (CID 102418765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).