bis(4-nitrophenyl) (2R)-2-benzylbutanedioate

C23H18N2O8 — CID 15816859

IUPACbis(4-nitrophenyl) (2R)-2-benzylbutanedioate
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N2O8/c26-22(32-20-10-6-18(7-11-20)24(28)29)15-17(14-16-4-2-1-3-5-16)23(27)33-21-12-8-19(9-13-21)25(30)31/h1-13,17H,14-15H2/t17-/m1/s1
InChIKeyJDFPIMQCJCPHCP-QGZVFWFLSA-N
MW450.40 g/mol
LogP4.26
Rot. Bonds9

About bis(4-nitrophenyl) (2R)-2-benzylbutanedioate

bis(4-nitrophenyl) (2R)-2-benzylbutanedioate (PubChem CID 15816859) has the molecular formula C23H18N2O8 and a molecular weight of 450.40 g/mol. Its IUPAC name is bis(4-nitrophenyl) (2R)-2-benzylbutanedioate.

Molecular Properties

Compound Namebis(4-nitrophenyl) (2R)-2-benzylbutanedioate
PubChem CID15816859
Molecular FormulaC23H18N2O8
Molecular Weight450.40 g/mol
Exact Mass450.11
IUPAC Namebis(4-nitrophenyl) (2R)-2-benzylbutanedioate
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N2O8/c26-22(32-20-10-6-18(7-11-20)24(28)29)15-17(14-16-4-2-1-3-5-16)23(27)33-21-12-8-19(9-13-21)25(30)31/h1-13,17H,14-15H2/t17-/m1/s1
InChIKeyJDFPIMQCJCPHCP-QGZVFWFLSA-N
XLogP4.26
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenyl) (2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
CID 10503070
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
CID 14826599
(4-nitrophenyl) 2-bromo-2-phenylacetate
CID 174215654
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
1-O-[2-(phenoxycarbonylamino)ethyl] 4-O-phenyl 2-benzylbutanedioate
CID 159846227

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) (2R)-2-benzylbutanedioate?
The IUPAC name of bis(4-nitrophenyl) (2R)-2-benzylbutanedioate (CID 15816859) is bis(4-nitrophenyl) (2R)-2-benzylbutanedioate.
What is the SMILES notation for bis(4-nitrophenyl) (2R)-2-benzylbutanedioate?
The canonical SMILES for bis(4-nitrophenyl) (2R)-2-benzylbutanedioate is O=C(C[C@@H](Cc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(4-nitrophenyl) (2R)-2-benzylbutanedioate?
The InChIKey is JDFPIMQCJCPHCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18N2O8/c26-22(32-20-10-6-18(7-11-20)24(28)29)15-17(14-16-4-2-1-3-5-16)23(27)33-21-12-8-19(9-13-21)25(30)31/h1-13,17H,14-15H2/t17-/m1/s1.
What are the key properties of bis(4-nitrophenyl) (2R)-2-benzylbutanedioate?
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate has a molecular weight of 450.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) (2R)-2-benzylbutanedioate is sourced from PubChem (CID 15816859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).