3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid

C13H12ClNO4 — CID 103243582

IUPAC3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid
SMILESCOc1ccc(Cl)c(NCc2ccoc2C(=O)O)c1
InChIInChI=1S/C13H12ClNO4/c1-18-9-2-3-10(14)11(6-9)15-7-8-4-5-19-12(8)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyRZFJDOKAPGGXLG-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.25
Rot. Bonds5

About 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid

3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid (PubChem CID 103243582) has the molecular formula C13H12ClNO4 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid
PubChem CID103243582
Molecular FormulaC13H12ClNO4
Molecular Weight281.70 g/mol
Exact Mass281.05
IUPAC Name3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid
SMILESCOc1ccc(Cl)c(NCc2ccoc2C(=O)O)c1
InChIInChI=1S/C13H12ClNO4/c1-18-9-2-3-10(14)11(6-9)15-7-8-4-5-19-12(8)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyRZFJDOKAPGGXLG-UHFFFAOYSA-N
XLogP3.25
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(2,5-dichlorophenyl)methyl]-5-methoxyaniline
CID 65315824
methyl 2-[5-[(2-chloro-5-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887614
N-(1-benzofuran-3-ylmethyl)-2-chloro-5-methoxyaniline
CID 80701310
2-chloro-N-(furan-3-ylmethyl)-5-methoxyaniline
CID 63204279
2-chloro-N-[(2,5-dimethylphenyl)methyl]-5-methoxyaniline
CID 55192756
3-[(2-fluoro-5-methylanilino)methyl]furan-2-carboxylic acid
CID 103236587
3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylic acid
CID 103268896
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
N-[(2-bromo-5-chlorophenyl)methyl]-2-chloro-5-methoxyaniline
CID 66160167
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
5-(2-chloro-5-methoxyanilino)pentanamide
CID 114281598
2-(2-chloro-5-methoxyanilino)-N-phenylacetamide
CID 47408313

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid (CID 103243582) is 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid is COc1ccc(Cl)c(NCc2ccoc2C(=O)O)c1.
What is the InChIKey of 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid?
The InChIKey is RZFJDOKAPGGXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-18-9-2-3-10(14)11(6-9)15-7-8-4-5-19-12(8)13(16)17/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid?
3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid has a molecular weight of 281.70 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methoxyanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103243582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).