dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate

C25H22ClNO6 — CID 138972811

IUPACdibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO6/c26-21-13-11-20(12-14-21)22(15-27(30)31)23(24(28)32-16-18-7-3-1-4-8-18)25(29)33-17-19-9-5-2-6-10-19/h1-14,22-23H,15-17H2
InChIKeyGDKCCWDNFXNPJY-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.80
Rot. Bonds10

About dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate

dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate (PubChem CID 138972811) has the molecular formula C25H22ClNO6 and a molecular weight of 467.91 g/mol. Its IUPAC name is dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
PubChem CID138972811
Molecular FormulaC25H22ClNO6
Molecular Weight467.91 g/mol
Exact Mass467.11
IUPAC Namedibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C25H22ClNO6/c26-21-13-11-20(12-14-21)22(15-27(30)31)23(24(28)32-16-18-7-3-1-4-8-18)25(29)33-17-19-9-5-2-6-10-19/h1-14,22-23H,15-17H2
InChIKeyGDKCCWDNFXNPJY-UHFFFAOYSA-N
XLogP4.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
CID 102418765
dibenzyl 2-[(1S)-2-nitro-1-phenylethyl]butanedioate
CID 102314373
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
The IUPAC name of dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate (CID 138972811) is dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
The canonical SMILES for dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)C(C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
The InChIKey is GDKCCWDNFXNPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO6/c26-21-13-11-20(12-14-21)22(15-27(30)31)23(24(28)32-16-18-7-3-1-4-8-18)25(29)33-17-19-9-5-2-6-10-19/h1-14,22-23H,15-17H2.
What are the key properties of dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate?
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate has a molecular weight of 467.91 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 138972811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).