4-({3-(1,3-Benzodioxol-5-yl)-2-[(5-bromo-2-furoyl)amino]acryloyl}amino)benzoic acid
Basic information
- CAS
6138-76-7- Standard SMILES
O=C(Nc1ccc(C(=O)O)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1- InChIKey
WNYVQDHJTNQHCF-OQLLNIDSSA-N- Molecular formula
- C22H15BrN2O7
- Average molar mass
- 499.3 g/mol
- Monoisotopic mass
- 498.00626
Names & identifiers
- Preferred name
- 4-({3-(1,3-Benzodioxol-5-yl)-2-[(5-bromo-2-furoyl)amino]acryloyl}amino)benzoic acid
- IUPAC
- 4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]benzoic acid
Names & synonyms
6138-76-74-({3-(1,3-benzodioxol-5-yl)-2-[(5-bromo-2-furoyl)amino]acryloyl}amino)benzoic acid4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(5-bromofuran-2-carbonyl)amino]prop-2-enoyl]amino]benzoic acidAC1NT84NMLS000673701CHEMBL1608335DTXSID90417507HMS2650H14MFCD02635019AKOS001617798SMR000298227SR-01000448615
Show more names
SR-01000448615-14-[(2E)-3-(2H-1,3-Benzodioxol-5-yl)-2-(5-bromofuran-2-carboxamido)prop-2-enamido]benzoic acid4-[(2E)-3-(2H-1,3-BENZODIOXOL-5-YL)-2-[(5-BROMOFURAN-2-YL)FORMAMIDO]PROP-2-ENAMIDO]BENZOIC ACID
Database identifiers
- CAS
6138-76-7- PubChem CID
- 5348474
- DTXSID
DTXSID90417507- ChEMBL
CHEMBL1608335
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 753
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…