5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid

C13H13NO4 — CID 113432435

IUPAC5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
SMILESCOc1ccc(NCc2cc(C(=O)O)co2)cc1
InChIInChI=1S/C13H13NO4/c1-17-11-4-2-10(3-5-11)14-7-12-6-9(8-18-12)13(15)16/h2-6,8,14H,7H2,1H3,(H,15,16)
InChIKeyAEZPUEZHIQYKEU-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.60
Rot. Bonds5

About 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid

5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid (PubChem CID 113432435) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
PubChem CID113432435
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
SMILESCOc1ccc(NCc2cc(C(=O)O)co2)cc1
InChIInChI=1S/C13H13NO4/c1-17-11-4-2-10(3-5-11)14-7-12-6-9(8-18-12)13(15)16/h2-6,8,14H,7H2,1H3,(H,15,16)
InChIKeyAEZPUEZHIQYKEU-UHFFFAOYSA-N
XLogP2.60
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(trifluoromethoxy)anilino]methyl]furan-3-carboxylic acid
CID 104607970
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
azane;5-[(4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 131666805
5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
CID 104609314
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
5-[[3-(methoxycarbonylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608682
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
5-[(quinoxalin-6-ylamino)methyl]furan-3-carboxylic acid
CID 104608670
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]furan-3-carboxylic acid
CID 104607977
5-[[(1-ethyl-6-oxo-3-pyridinyl)amino]methyl]furan-3-carboxylic acid
CID 104608673

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid (CID 113432435) is 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid is COc1ccc(NCc2cc(C(=O)O)co2)cc1.
What is the InChIKey of 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid?
The InChIKey is AEZPUEZHIQYKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-17-11-4-2-10(3-5-11)14-7-12-6-9(8-18-12)13(15)16/h2-6,8,14H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid?
5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).