diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate

C20H25NO7 — CID 102160946

IUPACdiethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc([N+](=O)[O-])cc1)C1CCCCC1=O
InChIInChI=1S/C20H25NO7/c1-3-27-19(23)18(20(24)28-4-2)17(15-7-5-6-8-16(15)22)13-9-11-14(12-10-13)21(25)26/h9-12,15,17-18H,3-8H2,1-2H3
InChIKeyHGOOUDOSVPJKJX-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.18
Rot. Bonds8

About diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate

diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate (PubChem CID 102160946) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
PubChem CID102160946
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namediethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccc([N+](=O)[O-])cc1)C1CCCCC1=O
InChIInChI=1S/C20H25NO7/c1-3-27-19(23)18(20(24)28-4-2)17(15-7-5-6-8-16(15)22)13-9-11-14(12-10-13)21(25)26/h9-12,15,17-18H,3-8H2,1-2H3
InChIKeyHGOOUDOSVPJKJX-UHFFFAOYSA-N
XLogP3.18
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 10956386
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
diethyl 2-[(S)-naphthalen-1-yl-[(1S)-2-oxocyclohexyl]methyl]propanedioate
CID 16681484
ethyl 2-acetyl-3-(4-nitrophenyl)butanoate
CID 18371049
dimethyl 2-[(S)-(4-methoxyphenyl)-[(1S)-2-oxocyclopentyl]methyl]propanedioate
CID 71500504
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate (CID 102160946) is diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccc([N+](=O)[O-])cc1)C1CCCCC1=O.
What is the InChIKey of diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate?
The InChIKey is HGOOUDOSVPJKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-3-27-19(23)18(20(24)28-4-2)17(15-7-5-6-8-16(15)22)13-9-11-14(12-10-13)21(25)26/h9-12,15,17-18H,3-8H2,1-2H3.
What are the key properties of diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate?
diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate has a molecular weight of 391.42 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate is sourced from PubChem (CID 102160946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).