[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

C18H15F2NO5S — CID 8821890

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESCc1ccc(C(=O)COC(=O)CCSc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15F2NO5S/c1-11-2-3-12(8-16(11)21(24)25)17(22)10-26-18(23)6-7-27-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10H2,1H3
InChIKeyMUUXTSMZHHNELU-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.09
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (PubChem CID 8821890) has the molecular formula C18H15F2NO5S and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
PubChem CID8821890
Molecular FormulaC18H15F2NO5S
Molecular Weight395.38 g/mol
Exact Mass395.06
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
SMILESCc1ccc(C(=O)COC(=O)CCSc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15F2NO5S/c1-11-2-3-12(8-16(11)21(24)25)17(22)10-26-18(23)6-7-27-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10H2,1H3
InChIKeyMUUXTSMZHHNELU-UHFFFAOYSA-N
XLogP4.09
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212505
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8590041
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140356
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-(2-methylanilino)-5-oxopentanoate
CID 4671790
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate (CID 8821890) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is Cc1ccc(C(=O)COC(=O)CCSc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
The InChIKey is MUUXTSMZHHNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO5S/c1-11-2-3-12(8-16(11)21(24)25)17(22)10-26-18(23)6-7-27-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate has a molecular weight of 395.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 8821890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).