3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid

C13H7ClFNO5 — CID 62378183

IUPAC3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H7ClFNO5/c14-9-5-7(13(17)18)1-4-11(9)21-12-6-8(15)2-3-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyMNPVZXYOEXNYCO-UHFFFAOYSA-N
MW311.65 g/mol
LogP3.88
Rot. Bonds4

About 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid

3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid (PubChem CID 62378183) has the molecular formula C13H7ClFNO5 and a molecular weight of 311.65 g/mol. Its IUPAC name is 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
PubChem CID62378183
Molecular FormulaC13H7ClFNO5
Molecular Weight311.65 g/mol
Exact Mass311.00
IUPAC Name3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H7ClFNO5/c14-9-5-7(13(17)18)1-4-11(9)21-12-6-8(15)2-3-10(12)16(19)20/h1-6H,(H,17,18)
InChIKeyMNPVZXYOEXNYCO-UHFFFAOYSA-N
XLogP3.88
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.65
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
1-[3-chloro-4-(5-chloro-2-nitrophenoxy)phenyl]ethanone
CID 62908717
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
3-chloro-4-(3-methyl-2-nitrophenoxy)benzoic acid
CID 63090546
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
4-fluoro-2-(2-nitrophenoxy)benzoic acid
CID 107016486

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid?
The IUPAC name of 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid (CID 62378183) is 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid.
What is the SMILES notation for 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid?
The canonical SMILES for 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid is O=C(O)c1ccc(Oc2cc(F)ccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid?
The InChIKey is MNPVZXYOEXNYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO5/c14-9-5-7(13(17)18)1-4-11(9)21-12-6-8(15)2-3-10(12)16(19)20/h1-6H,(H,17,18).
What are the key properties of 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid?
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid has a molecular weight of 311.65 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid is sourced from PubChem (CID 62378183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).