3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid

C13H12INO4 — CID 63742467

IUPAC3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(I)o1
InChIInChI=1S/C13H12INO4/c1-18-11-4-2-8(13(16)17)6-10(11)15-7-9-3-5-12(14)19-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyXVEPVGUGEIGOSM-UHFFFAOYSA-N
MW373.15 g/mol
LogP3.20
Rot. Bonds5

About 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid

3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid (PubChem CID 63742467) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
PubChem CID63742467
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Name3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccc(I)o1
InChIInChI=1S/C13H12INO4/c1-18-11-4-2-8(13(16)17)6-10(11)15-7-9-3-5-12(14)19-9/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyXVEPVGUGEIGOSM-UHFFFAOYSA-N
XLogP3.20
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 53.20
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

3-[(5-ethylfuran-2-yl)methylamino]-4-methoxybenzoic acid
CID 63742283
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
3-[[5-(2,4-dichlorophenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058730
4-fluoro-N-[(5-iodofuran-2-yl)methyl]-2-methoxyaniline
CID 54968306
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059836
3-[2-(tert-butylamino)ethylamino]-4-methoxybenzoic acid
CID 107445657
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
4-methoxy-3-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 63743799
3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-4-methoxybenzoic acid
CID 63742291

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid (CID 63742467) is 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccc(I)o1.
What is the InChIKey of 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid?
The InChIKey is XVEPVGUGEIGOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-18-11-4-2-8(13(16)17)6-10(11)15-7-9-3-5-12(14)19-9/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid?
3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid has a molecular weight of 373.15 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodofuran-2-yl)methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 63742467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).