ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate

C20H20ClNO5 — CID 10548399

IUPACethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
SMILESCCOC(=O)C(C)(CCC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20ClNO5/c1-3-27-19(24)20(2,15-6-10-17(11-7-15)22(25)26)13-12-18(23)14-4-8-16(21)9-5-14/h4-11H,3,12-13H2,1-2H3
InChIKeyCRUUBZPNAZWGGM-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.73
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate

ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate (PubChem CID 10548399) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
PubChem CID10548399
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate
SMILESCCOC(=O)C(C)(CCC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20ClNO5/c1-3-27-19(24)20(2,15-6-10-17(11-7-15)22(25)26)13-12-18(23)14-4-8-16(21)9-5-14/h4-11H,3,12-13H2,1-2H3
InChIKeyCRUUBZPNAZWGGM-UHFFFAOYSA-N
XLogP4.73
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 117047860
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CID 44551267
ethyl 2-cyano-2,3,3-trimethyl-4-(4-nitrophenyl)-4-oxobutanoate
CID 10381184
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
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ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
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[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
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CID 90737802

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate (CID 10548399) is ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate is CCOC(=O)C(C)(CCC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate?
The InChIKey is CRUUBZPNAZWGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-27-19(24)20(2,15-6-10-17(11-7-15)22(25)26)13-12-18(23)14-4-8-16(21)9-5-14/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate?
ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate has a molecular weight of 389.84 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-methyl-2-(4-nitrophenyl)-5-oxopentanoate is sourced from PubChem (CID 10548399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).