4-[2-(3-nitrophenoxy)ethoxy]benzoic acid

C15H13NO6 — CID 20991529

IUPAC4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6/c17-15(18)11-4-6-13(7-5-11)21-8-9-22-14-3-1-2-12(10-14)16(19)20/h1-7,10H,8-9H2,(H,17,18)
InChIKeyPIWAPERZNWEYLV-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.75
Rot. Bonds7

About 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid

4-[2-(3-nitrophenoxy)ethoxy]benzoic acid (PubChem CID 20991529) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
PubChem CID20991529
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name4-[2-(3-nitrophenoxy)ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H13NO6/c17-15(18)11-4-6-13(7-5-11)21-8-9-22-14-3-1-2-12(10-14)16(19)20/h1-7,10H,8-9H2,(H,17,18)
InChIKeyPIWAPERZNWEYLV-UHFFFAOYSA-N
XLogP2.75
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-[2-(3-nitrophenoxy)ethoxy]benzonitrile
CID 27015053
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
4-[2-(3-nitrophenoxy)ethoxy]benzenesulfonamide
CID 32706977
4-(3-nitrophenoxy)butan-2-one
CID 60693072
3-fluoro-4-[(3-nitrophenoxy)methyl]benzoic acid
CID 63073802
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17151457
(4-nitrophenyl) 3-(2-phenoxyethoxy)benzoate
CID 23012126
N-[3-(3-nitrophenoxy)propyl]-4-propoxybenzamide
CID 44764822
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-nitrophenoxy)phenyl]propan-2-yl]benzoic acid
CID 14832329

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid (CID 20991529) is 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid is O=C(O)c1ccc(OCCOc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid?
The InChIKey is PIWAPERZNWEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c17-15(18)11-4-6-13(7-5-11)21-8-9-22-14-3-1-2-12(10-14)16(19)20/h1-7,10H,8-9H2,(H,17,18).
What are the key properties of 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid?
4-[2-(3-nitrophenoxy)ethoxy]benzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-nitrophenoxy)ethoxy]benzoic acid is sourced from PubChem (CID 20991529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).