4-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}carbonyl)isophthalic acid
Basic information
- CAS
897836-35-0- Standard SMILES
COc1ccc(CCNC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1OC- InChIKey
IWKHDCYZQVSCAM-UHFFFAOYSA-N- Molecular formula
- C19H19NO7
- Average molar mass
- 373.4 g/mol
- Monoisotopic mass
- 373.11615195
Names & identifiers
- Preferred name
- 4-({[2-(3,4-Dimethoxyphenyl)ethyl]amino}carbonyl)isophthalic acid
- IUPAC
- 4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzene-1,3-dicarboxylic acid
- English name
- 4-({[2-(3,4-dimethoxyphenyl)ethyl]amino}carbonyl)isophthalic acid
- Molecular formula
- C19H19NO7
- Molecular weight
- 373.36
Names & synonyms
4-({[2-(3,4-dimethoxyphenyl)ethyl]amino}carbonyl)isophthalic acidAKOS002302994ST50780319AP-263/433024224-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]benzene-1,3-dicarboxylic acid4-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}benzene-1,3-dicarboxylic acid1,3-Benzenedicarboxylic acid, 4-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]carbonyl]-
Database identifiers
- CAS
897836-35-0- PubChem CID
- 15943704
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 538
Physicochemical properties
- Boiling point
- 630.3 · 630.3±55.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- pka
- 3.16 · 3.16±0.36(Predicted)
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Related reactions
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Compound notes
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