[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate

C19H19NO6 — CID 7770088

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H19NO6/c1-12-4-5-15(10-13(12)2)19(22)14(3)26-18(21)11-25-17-8-6-16(7-9-17)20(23)24/h4-10,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyDHEYHWOLMXNZEL-AWEZNQCLSA-N
MW357.36 g/mol
LogP3.41
Rot. Bonds7

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770088) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
PubChem CID7770088
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C
InChIInChI=1S/C19H19NO6/c1-12-4-5-15(10-13(12)2)19(22)14(3)26-18(21)11-25-17-8-6-16(7-9-17)20(23)24/h4-10,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyDHEYHWOLMXNZEL-AWEZNQCLSA-N
XLogP3.41
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.41
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

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132329
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7816643
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954475
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954579
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
2-(3,4-dimethylphenoxy)-1-(3,4-dimethylphenyl)propan-1-one
CID 43412320
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 4065981
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate (CID 7770088) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate is Cc1ccc(C(=O)[C@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is DHEYHWOLMXNZEL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12-4-5-15(10-13(12)2)19(22)14(3)26-18(21)11-25-17-8-6-16(7-9-17)20(23)24/h4-10,14H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 357.36 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).