2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid

C16H13F2IO6 — CID 160501658

IUPAC2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid
SMILESCOc1cc(F)c(C(=O)O)cc1I.COc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C8H6FIO3.C8H7FO3/c1-13-7-3-5(9)4(8(11)12)2-6(7)10;1-12-5-2-3-6(8(10)11)7(9)4-5/h2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyQRWASQNOIHSPFF-UHFFFAOYSA-N
MW466.17 g/mol
LogP3.67
Rot. Bonds4

About 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid

2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid (PubChem CID 160501658) has the molecular formula C16H13F2IO6 and a molecular weight of 466.17 g/mol. Its IUPAC name is 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid
PubChem CID160501658
Molecular FormulaC16H13F2IO6
Molecular Weight466.17 g/mol
Exact Mass465.97
IUPAC Name2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid
SMILESCOc1cc(F)c(C(=O)O)cc1I.COc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C8H6FIO3.C8H7FO3/c1-13-7-3-5(9)4(8(11)12)2-6(7)10;1-12-5-2-3-6(8(10)11)7(9)4-5/h2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11)
InChIKeyQRWASQNOIHSPFF-UHFFFAOYSA-N
XLogP3.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.17
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
2,4-difluorobenzoic acid;2-fluoro-4-methoxybenzamide;4-fluoro-2-methoxybenzamide;2-fluoro-4-methoxybenzoic acid;4-fluoro-2-methoxybenzoic acid;methanol
CID 159209308
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
(2-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 43561172
(2,6-difluoro-4-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102882225
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
(5-chloro-2-methoxyphenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 43561116
2-fluoro-N-(4-fluoro-2-iodophenyl)-4-methoxybenzamide
CID 103737180
2-fluoro-N,4-dimethoxybenzamide
CID 103606176
2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde;hydrate
CID 2783263

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid?
The IUPAC name of 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid (CID 160501658) is 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid.
What is the SMILES notation for 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid?
The canonical SMILES for 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid is COc1cc(F)c(C(=O)O)cc1I.COc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid?
The InChIKey is QRWASQNOIHSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FIO3.C8H7FO3/c1-13-7-3-5(9)4(8(11)12)2-6(7)10;1-12-5-2-3-6(8(10)11)7(9)4-5/h2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11).
What are the key properties of 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid?
2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid has a molecular weight of 466.17 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-iodo-4-methoxybenzoic acid;2-fluoro-4-methoxybenzoic acid is sourced from PubChem (CID 160501658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).