methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate

C18H16ClNO5 — CID 142081071

IUPACmethyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClNO5/c1-11-9-13(19)5-8-15(11)17(21)10-16(18(22)25-2)12-3-6-14(7-4-12)20(23)24/h3-9,16H,10H2,1-2H3
InChIKeySJFFPILWMCPEAE-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.09
Rot. Bonds6

About methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate

methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate (PubChem CID 142081071) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate
PubChem CID142081071
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Namemethyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1ccc(Cl)cc1C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClNO5/c1-11-9-13(19)5-8-15(11)17(21)10-16(18(22)25-2)12-3-6-14(7-4-12)20(23)24/h3-9,16H,10H2,1-2H3
InChIKeySJFFPILWMCPEAE-UHFFFAOYSA-N
XLogP4.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.09
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

methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
methyl 4-(4-chlorophenyl)-4-oxo-2-(4-propan-2-ylphenyl)butanoate
CID 5108589
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
ethyl 4-amino-2-(4-nitrophenyl)butanoate
CID 118348003
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
methyl 2-bromo-3-[(4-chloro-2-nitrobenzoyl)amino]propanoate
CID 103492644
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
propan-2-yl 2-(4-nitrophenyl)butanoate
CID 70365783
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate (CID 142081071) is methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate is COC(=O)C(CC(=O)c1ccc(Cl)cc1C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate?
The InChIKey is SJFFPILWMCPEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-11-9-13(19)5-8-15(11)17(21)10-16(18(22)25-2)12-3-6-14(7-4-12)20(23)24/h3-9,16H,10H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate?
methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate has a molecular weight of 361.78 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-methylphenyl)-2-(4-nitrophenyl)-4-oxobutanoate is sourced from PubChem (CID 142081071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).