4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid

C14H14BrNO4 — CID 103252633

IUPAC4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1ccc(Br)c(NCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C14H14BrNO4/c1-8-9(5-13(20-8)14(17)18)7-16-12-6-10(19-2)3-4-11(12)15/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyKOVXHVWPEYZJNK-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.67
Rot. Bonds5

About 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid

4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103252633) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103252633
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCOc1ccc(Br)c(NCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C14H14BrNO4/c1-8-9(5-13(20-8)14(17)18)7-16-12-6-10(19-2)3-4-11(12)15/h3-6,16H,7H2,1-2H3,(H,17,18)
InChIKeyKOVXHVWPEYZJNK-UHFFFAOYSA-N
XLogP3.67
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-bromo-3-chloroanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 107613573
4-[(3-bromo-4-methylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103251369
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
4-[[2-(2-methoxyethyl)anilino]methyl]-5-methylfuran-2-carboxylic acid
CID 103268805
2,6-dibromo-4-[(2-bromo-5-methoxyanilino)methyl]phenol
CID 107740862
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
CID 79984094
2-bromo-N-[[4-(difluoromethyl)phenyl]methyl]-5-methoxyaniline
CID 115524054
3-(2-bromo-5-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79624596
2-[(2-bromo-5-methylanilino)methyl]-4-methoxyphenol
CID 82761742
4-[(4-bromo-3-fluorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 65203374
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid (CID 103252633) is 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid is COc1ccc(Br)c(NCc2cc(C(=O)O)oc2C)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is KOVXHVWPEYZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-8-9(5-13(20-8)14(17)18)7-16-12-6-10(19-2)3-4-11(12)15/h3-6,16H,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyanilino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103252633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).