4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid

C13H7FINO5 — CID 66102449

IUPAC4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(F)c(I)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H7FINO5/c14-9-5-12(11(16(19)20)6-10(9)15)21-8-3-1-7(2-4-8)13(17)18/h1-6H,(H,17,18)
InChIKeyPEDKYUHGZHWGEL-UHFFFAOYSA-N
MW403.10 g/mol
LogP3.83
Rot. Bonds4

About 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid

4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid (PubChem CID 66102449) has the molecular formula C13H7FINO5 and a molecular weight of 403.10 g/mol. Its IUPAC name is 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid
PubChem CID66102449
Molecular FormulaC13H7FINO5
Molecular Weight403.10 g/mol
Exact Mass402.94
IUPAC Name4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(F)c(I)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H7FINO5/c14-9-5-12(11(16(19)20)6-10(9)15)21-8-3-1-7(2-4-8)13(17)18/h1-6H,(H,17,18)
InChIKeyPEDKYUHGZHWGEL-UHFFFAOYSA-N
XLogP3.83
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.10
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(5-fluoro-4-iodo-2-nitrophenoxy)phenol
CID 66100481
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
4-(2-iodo-4-nitrophenoxy)benzoic acid
CID 66092885
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
4-(4-bromo-3-fluorophenoxy)-3-nitrobenzoic acid
CID 65203894
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
O-(5-fluoro-4-iodo-2-nitrophenyl)hydroxylamine
CID 79427039
1-(2-bromo-4-fluorophenoxy)-5-fluoro-4-iodo-2-nitrobenzene
CID 66086759
[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869582
6-(5-fluoro-4-iodo-2-nitrophenyl)sulfanylpyridine-3-carboxylic acid
CID 66086564
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid?
The IUPAC name of 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid (CID 66102449) is 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2cc(F)c(I)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid?
The InChIKey is PEDKYUHGZHWGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FINO5/c14-9-5-12(11(16(19)20)6-10(9)15)21-8-3-1-7(2-4-8)13(17)18/h1-6H,(H,17,18).
What are the key properties of 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid?
4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid has a molecular weight of 403.10 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-4-iodo-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 66102449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).