3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid

C14H17NO8 — CID 129216946

IUPAC3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
SMILESCCOc1c(OCCCC(=O)OC)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO8/c1-3-22-13-10(23-8-4-5-11(16)21-2)7-6-9(14(17)18)12(13)15(19)20/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyKLDRRNDPPSHIOI-UHFFFAOYSA-N
MW327.29 g/mol
LogP2.02
Rot. Bonds9

About 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid

3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid (PubChem CID 129216946) has the molecular formula C14H17NO8 and a molecular weight of 327.29 g/mol. Its IUPAC name is 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
PubChem CID129216946
Molecular FormulaC14H17NO8
Molecular Weight327.29 g/mol
Exact Mass327.10
IUPAC Name3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid
SMILESCCOc1c(OCCCC(=O)OC)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO8/c1-3-22-13-10(23-8-4-5-11(16)21-2)7-6-9(14(17)18)12(13)15(19)20/h6-7H,3-5,8H2,1-2H3,(H,17,18)
InChIKeyKLDRRNDPPSHIOI-UHFFFAOYSA-N
XLogP2.02
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
4,5-diethoxy-3-methyl-2-nitrobenzoic acid
CID 71435861
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
2-(3-chloropropylamino)-4-methoxy-3-nitrobenzoic acid
CID 68739420
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
methyl 5-(4-ethoxy-3-nitrophenyl)-5-hydroxypentanoate
CID 82347086
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid?
The IUPAC name of 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid (CID 129216946) is 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid?
The canonical SMILES for 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid is CCOc1c(OCCCC(=O)OC)ccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid?
The InChIKey is KLDRRNDPPSHIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO8/c1-3-22-13-10(23-8-4-5-11(16)21-2)7-6-9(14(17)18)12(13)15(19)20/h6-7H,3-5,8H2,1-2H3,(H,17,18).
What are the key properties of 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid?
3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid has a molecular weight of 327.29 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-methoxy-4-oxobutoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 129216946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).