5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid

C21H18BrNO4 — CID 91688551

IUPAC5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1
InChIInChI=1S/C21H18BrNO4/c1-12(2)13-3-5-14(6-4-13)20(24)23-15-7-8-16(17(22)11-15)18-9-10-19(27-18)21(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyLZHVMRUVTLJPBJ-UHFFFAOYSA-N
MW428.28 g/mol
LogP5.78
Rot. Bonds5

About 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid

5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid (PubChem CID 91688551) has the molecular formula C21H18BrNO4 and a molecular weight of 428.28 g/mol. Its IUPAC name is 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
PubChem CID91688551
Molecular FormulaC21H18BrNO4
Molecular Weight428.28 g/mol
Exact Mass427.04
IUPAC Name5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESCC(C)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1
InChIInChI=1S/C21H18BrNO4/c1-12(2)13-3-5-14(6-4-13)20(24)23-15-7-8-16(17(22)11-15)18-9-10-19(27-18)21(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26)
InChIKeyLZHVMRUVTLJPBJ-UHFFFAOYSA-N
XLogP5.78
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.28
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688533
5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688408
5-[5-[(4-ethylbenzoyl)amino]-2-methylphenyl]furan-2-carboxylic acid
CID 91688493
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687877
5-(4-amino-2-bromophenyl)furan-2-carboxylic acid
CID 95911190
N-(3,4-dichlorophenyl)-4-propan-2-ylbenzamide
CID 896623
5-[2-chloro-5-(2-methylpropanoylamino)phenyl]furan-2-carboxylic acid
CID 91688008
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
N-(3-amino-4-methylphenyl)-5-(2-bromo-4-methylphenyl)furan-2-carboxamide
CID 100817322
N-(3-aminophenyl)-5-(2-bromo-4-methylphenyl)furan-2-carboxamide
CID 100817326

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid (CID 91688551) is 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid is CC(C)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1.
What is the InChIKey of 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The InChIKey is LZHVMRUVTLJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO4/c1-12(2)13-3-5-14(6-4-13)20(24)23-15-7-8-16(17(22)11-15)18-9-10-19(27-18)21(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid has a molecular weight of 428.28 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).