5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid

C19H14BrNO4 — CID 91688589

IUPAC5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESCc1cccc(C(=O)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C19H14BrNO4/c1-11-3-2-4-12(9-11)18(22)21-15-10-13(20)5-6-14(15)16-7-8-17(25-16)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyFHUTTYIHAAXHRQ-UHFFFAOYSA-N
MW400.23 g/mol
LogP4.97
Rot. Bonds4

About 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid

5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid (PubChem CID 91688589) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
PubChem CID91688589
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
SMILESCc1cccc(C(=O)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C19H14BrNO4/c1-11-3-2-4-12(9-11)18(22)21-15-10-13(20)5-6-14(15)16-7-8-17(25-16)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
InChIKeyFHUTTYIHAAXHRQ-UHFFFAOYSA-N
XLogP4.97
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-benzamido-4-methylphenyl)furan-2-carboxylic acid
CID 91688574
5-(2-acetamido-4-methylphenyl)furan-2-carboxylic acid
CID 21105518
N-(5-bromo-2-carbamothioylphenyl)-3-methylbenzamide
CID 107798708
N-(2-amino-4-bromophenyl)-5-(2-bromo-4-methylphenyl)furan-2-carboxamide
CID 91687510
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
N-(2-bromo-4-ethylphenyl)-3-methylbenzamide
CID 53268245
5-bromo-N-[4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1047401
5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687763
5-bromo-N-[4-methoxy-3-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 46323224
5-[4-methyl-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688511
5-(3-bromo-2-methylphenyl)furan-2-carboxylic acid
CID 107626669
5-(2-acetamidophenyl)furan-2-carboxylic acid
CID 91687919

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid (CID 91688589) is 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid is Cc1cccc(C(=O)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
The InChIKey is FHUTTYIHAAXHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-11-3-2-4-12(9-11)18(22)21-15-10-13(20)5-6-14(15)16-7-8-17(25-16)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid?
5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid has a molecular weight of 400.23 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).