4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid

C14H12BrNO4 — CID 107812592

IUPAC4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccco1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H12BrNO4/c15-11-5-3-9(14(18)19)8-12(11)16-13(17)6-4-10-2-1-7-20-10/h1-3,5,7-8H,4,6H2,(H,16,17)(H,18,19)
InChIKeyYACKGKHHNLFMTQ-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.31
Rot. Bonds5

About 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid

4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid (PubChem CID 107812592) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
PubChem CID107812592
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCc1ccco1)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H12BrNO4/c15-11-5-3-9(14(18)19)8-12(11)16-13(17)6-4-10-2-1-7-20-10/h1-3,5,7-8H,4,6H2,(H,16,17)(H,18,19)
InChIKeyYACKGKHHNLFMTQ-UHFFFAOYSA-N
XLogP3.31
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
CID 107264676
4-bromo-3-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 107813898
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
N-[2-bromo-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-(furan-2-yl)propanamide
CID 107790367
3,5-dichloro-4-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 82811030
N-(5-bromo-2-chlorophenyl)-3-(furan-2-yl)propanamide
CID 62909114
N-(2-amino-4,6-dibromophenyl)-3-(furan-2-yl)propanamide
CID 43548458
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
3-(furan-2-yl)-N-(2-sulfamoylphenyl)propanamide
CID 61130146
N-(2-bromophenyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018711
N-(2,3-dichlorophenyl)-3-(furan-2-yl)propanamide
CID 51158824
3-(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 8762528

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid (CID 107812592) is 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid is O=C(CCc1ccco1)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid?
The InChIKey is YACKGKHHNLFMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-11-5-3-9(14(18)19)8-12(11)16-13(17)6-4-10-2-1-7-20-10/h1-3,5,7-8H,4,6H2,(H,16,17)(H,18,19).
What are the key properties of 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid?
4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 107812592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).