diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate

C24H27NO8 — CID 132568810

IUPACdiethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(OC)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27NO8/c1-4-32-23(27)22(24(28)33-5-2)18(14-16-6-10-19(11-7-16)25(29)30)15-21(26)17-8-12-20(31-3)13-9-17/h6-13,18,22H,4-5,14-15H2,1-3H3/t18-/m0/s1
InChIKeyWXQFEIBAGPOLPN-SFHVURJKSA-N
MW457.48 g/mol
LogP3.78
Rot. Bonds12

About diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate

diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate (PubChem CID 132568810) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate
PubChem CID132568810
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Namediethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(OC)cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27NO8/c1-4-32-23(27)22(24(28)33-5-2)18(14-16-6-10-19(11-7-16)25(29)30)15-21(26)17-8-12-20(31-3)13-9-17/h6-13,18,22H,4-5,14-15H2,1-3H3/t18-/m0/s1
InChIKeyWXQFEIBAGPOLPN-SFHVURJKSA-N
XLogP3.78
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
1-[2-bromo-2-(4-methoxyphenyl)ethyl]-4-nitrobenzene
CID 63017817
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate (CID 132568810) is diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(OC)cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
The InChIKey is WXQFEIBAGPOLPN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27NO8/c1-4-32-23(27)22(24(28)33-5-2)18(14-16-6-10-19(11-7-16)25(29)30)15-21(26)17-8-12-20(31-3)13-9-17/h6-13,18,22H,4-5,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate?
diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate has a molecular weight of 457.48 g/mol, XLogP of 3.78, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 132568810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).