5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid

C15H13BrClNO5 — CID 22666032

IUPAC5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C(Nc2ccc(Br)cc2Cl)C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C15H13BrClNO5/c1-6-11(14(19)20)7(2)23-13(6)12(15(21)22)18-10-4-3-8(16)5-9(10)17/h3-5,12,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyIRQYBNLCZUTWHD-UHFFFAOYSA-N
MW402.63 g/mol
LogP4.25
Rot. Bonds5

About 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid

5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid (PubChem CID 22666032) has the molecular formula C15H13BrClNO5 and a molecular weight of 402.63 g/mol. Its IUPAC name is 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid
PubChem CID22666032
Molecular FormulaC15H13BrClNO5
Molecular Weight402.63 g/mol
Exact Mass400.97
IUPAC Name5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C(Nc2ccc(Br)cc2Cl)C(=O)O)c(C)c1C(=O)O
InChIInChI=1S/C15H13BrClNO5/c1-6-11(14(19)20)7(2)23-13(6)12(15(21)22)18-10-4-3-8(16)5-9(10)17/h3-5,12,18H,1-2H3,(H,19,20)(H,21,22)
InChIKeyIRQYBNLCZUTWHD-UHFFFAOYSA-N
XLogP4.25
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-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

2-(4-bromo-2-chloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 10111746
2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
CID 68796497
3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
CID 79392052
2-(4-bromo-2-chloroanilino)-3-methoxypropanoic acid
CID 103237265
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
N-(4-bromo-2-chlorophenyl)-2,4,6-trimethylbenzamide
CID 53267510
2-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]amino]propanoic acid
CID 43466879
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid (CID 22666032) is 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid is Cc1oc(C(Nc2ccc(Br)cc2Cl)C(=O)O)c(C)c1C(=O)O.
What is the InChIKey of 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid?
The InChIKey is IRQYBNLCZUTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO5/c1-6-11(14(19)20)7(2)23-13(6)12(15(21)22)18-10-4-3-8(16)5-9(10)17/h3-5,12,18H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid?
5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid has a molecular weight of 402.63 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-chloroanilino)-carboxymethyl]-2,4-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 22666032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).