dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate

C26H21NO7 — CID 101430342

IUPACdibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate
SMILESO=C/C(=C/c1ccc([N+](=O)[O-])cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H21NO7/c28-16-22(15-19-11-13-23(14-12-19)27(31)32)24(25(29)33-17-20-7-3-1-4-8-20)26(30)34-18-21-9-5-2-6-10-21/h1-16,24H,17-18H2/b22-15-
InChIKeyALJNBSHJXQVOJF-JCMHNJIXSA-N
MW459.45 g/mol
LogP4.28
Rot. Bonds10

About dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate

dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate (PubChem CID 101430342) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate
PubChem CID101430342
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Namedibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate
SMILESO=C/C(=C/c1ccc([N+](=O)[O-])cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H21NO7/c28-16-22(15-19-11-13-23(14-12-19)27(31)32)24(25(29)33-17-20-7-3-1-4-8-20)26(30)34-18-21-9-5-2-6-10-21/h1-16,24H,17-18H2/b22-15-
InChIKeyALJNBSHJXQVOJF-JCMHNJIXSA-N
XLogP4.28
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
dimethyl 2-[(E)-3-oxo-1-phenylprop-1-en-2-yl]propanedioate
CID 101430340
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl N-(4-nitroanilino)carbamate
CID 101274161
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(E)-1-(4-nitrophenyl)-N-phenylmethoxymethanimine
CID 13147214
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate?
The IUPAC name of dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate (CID 101430342) is dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate?
The canonical SMILES for dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate is O=C/C(=C/c1ccc([N+](=O)[O-])cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate?
The InChIKey is ALJNBSHJXQVOJF-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H21NO7/c28-16-22(15-19-11-13-23(14-12-19)27(31)32)24(25(29)33-17-20-7-3-1-4-8-20)26(30)34-18-21-9-5-2-6-10-21/h1-16,24H,17-18H2/b22-15-.
What are the key properties of dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate?
dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate has a molecular weight of 459.45 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate is sourced from PubChem (CID 101430342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).