4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid

C12H14FNO7 — CID 104560497

IUPAC4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
SMILESCOCCOCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FNO7/c1-19-2-3-20-4-5-21-11-6-8(12(15)16)10(14(17)18)7-9(11)13/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyYYVAKIIGOVJHGL-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.47
Rot. Bonds9

About 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid

4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid (PubChem CID 104560497) has the molecular formula C12H14FNO7 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
PubChem CID104560497
Molecular FormulaC12H14FNO7
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
SMILESCOCCOCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FNO7/c1-19-2-3-20-4-5-21-11-6-8(12(15)16)10(14(17)18)7-9(11)13/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyYYVAKIIGOVJHGL-UHFFFAOYSA-N
XLogP1.47
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.47
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'}

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Related Compounds

2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
2-amino-4-fluoro-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103403914
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
The IUPAC name of 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid (CID 104560497) is 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
The canonical SMILES for 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid is COCCOCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
The InChIKey is YYVAKIIGOVJHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO7/c1-19-2-3-20-4-5-21-11-6-8(12(15)16)10(14(17)18)7-9(11)13/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid?
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid has a molecular weight of 303.24 g/mol, XLogP of 1.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 104560497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).