3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

C20H19NO7 — CID 9111307

IUPAC3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC(=O)c2cc(C)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19NO7/c1-4-27-19(23)14-8-15(10-16(9-14)21(25)26)20(24)28-11-18(22)17-7-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyAJTLSFYMWZXSBF-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.43
Rot. Bonds7

About 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 9111307) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID9111307
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC(=O)c2cc(C)ccc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H19NO7/c1-4-27-19(23)14-8-15(10-16(9-14)21(25)26)20(24)28-11-18(22)17-7-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3
InChIKeyAJTLSFYMWZXSBF-UHFFFAOYSA-N
XLogP3.43
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 882281
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2668944
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(2-chloro-6-nitrophenoxy)benzoate
CID 3849977
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2617815
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (CID 9111307) is 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC(=O)c2cc(C)ccc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is AJTLSFYMWZXSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-4-27-19(23)14-8-15(10-16(9-14)21(25)26)20(24)28-11-18(22)17-7-12(2)5-6-13(17)3/h5-10H,4,11H2,1-3H3.
What are the key properties of 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 385.37 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 9111307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).