[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate

C17H15NO6 — CID 7985964

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO6/c1-11-6-7-12(9-15(11)18(21)22)16(19)10-24-17(20)13-4-3-5-14(8-13)23-2/h3-9H,10H2,1-2H3
InChIKeyAQIXZAWJMHEGEG-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.95
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7985964) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
PubChem CID7985964
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H15NO6/c1-11-6-7-12(9-15(11)18(21)22)16(19)10-24-17(20)13-4-3-5-14(8-13)23-2/h3-9H,10H2,1-2H3
InChIKeyAQIXZAWJMHEGEG-UHFFFAOYSA-N
XLogP2.95
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.95
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'}

Analyze [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7240055
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
CID 42985762
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186841
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methoxybenzoate
CID 16522195
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694690
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339385
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8516992
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate (CID 7985964) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)c2ccc(C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is AQIXZAWJMHEGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-11-6-7-12(9-15(11)18(21)22)16(19)10-24-17(20)13-4-3-5-14(8-13)23-2/h3-9H,10H2,1-2H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 329.31 g/mol, XLogP of 2.95, 6 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-methoxybenzoate is sourced from PubChem (CID 7985964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).