Basic information
- CAS
1821-19-8- Standard SMILES
O=c1oc2ccccc2c(O)c1C(c1ccccc1)c1c(O)c2ccccc2oc1=O- InChIKey
GGWIGGMSOWGWLR-UHFFFAOYSA-N- Molecular formula
- C25H16O6
- Average molar mass
- 412.4 g/mol
- Monoisotopic mass
- 412.09468823
Overview
structure in first source
Names & identifiers
- Preferred name
- 3,3'-Benzylidenebis(4-hydroxycoumarin)
- IUPAC
- 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
- English name
- 2H-1-Benzopyran-2-one, 3,3'-(phenylmethylene)bis[4-hydroxy-
- Molecular formula
- C25H16O6
- Molecular weight
- 412.39
Names & synonyms
3,3'-benzylidenebis(4-hydroxycoumarin)3,3'-Benzylidenebis[4-hydroxycoumarin]RefChem:2698633,3'-(benzylidene)bis(4-hydroxycoumarin)1821-19-8NSC6826163,3'-(phenylmethanediyl)bis(4-hydroxy-2H-chromen-2-one)CHEMBL238297CHEMBL3135092H-1-Benzopyran-2-one, 3,3'-(phenylmethylene)bis[4-hydroxy-3,3'-(Phenylmethylene)bis(4-hydroxy-2H-1-benzopyran-2-one)SCHEMBL7896856
Show more names
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]chromen-2-one
DTXSID20715684benzylidene-bis-(4-hydroxycoumarin)BDBM50055704STK829546AKOS000808774NSC-6826164-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(phenyl)methyl]-2H-chromen-2-oneNCGC00310313-01
Database identifiers
- CAS
1821-19-8- PubChem CID
- 54680452
- DTXSID
DTXSID20715684
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 747
Experimental & physicochemical properties
LogP1.95
Physicochemical properties
- Melting point
- 228 · 228-229 °C
- Boiling point
- 686.7 · 686.7±55.0 °C(Predicted)
- Density
- 0.721 g/cm3 · 0.721 g/cm3
- pka
- 4.2 · 4.20±1.00(Predicted)
Chemistry & industry
Suppliers1 total
杭州云易国科生物科技有限公司18457506494 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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