4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid

C12H13NO7 — CID 43378071

IUPAC4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
SMILESCOC(=O)CCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-19-11(14)3-2-6-20-10-5-4-8(12(15)16)7-9(10)13(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyASIQEMZTBQSYKZ-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.62
Rot. Bonds7

About 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid

4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid (PubChem CID 43378071) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
PubChem CID43378071
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
SMILESCOC(=O)CCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO7/c1-19-11(14)3-2-6-20-10-5-4-8(12(15)16)7-9(10)13(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyASIQEMZTBQSYKZ-UHFFFAOYSA-N
XLogP1.62
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid 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

3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid (CID 43378071) is 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid is COC(=O)CCCOc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid?
The InChIKey is ASIQEMZTBQSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-19-11(14)3-2-6-20-10-5-4-8(12(15)16)7-9(10)13(17)18/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid?
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid has a molecular weight of 283.24 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 43378071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).