3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione

C24H12Cl2O5 — CID 127050396

IUPAC3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione
SMILESO=c1c(-c2cccc(Cl)c2)coc2cc3occ(-c4cccc(Cl)c4)c(=O)c3c(O)c12
InChIInChI=1S/C24H12Cl2O5/c25-14-5-1-3-12(7-14)16-10-30-18-9-19-21(24(29)20(18)22(16)27)23(28)17(11-31-19)13-4-2-6-15(26)8-13/h1-11,29H
InChIKeyGFYHNMRHAMVYED-UHFFFAOYSA-N
MW451.26 g/mol
LogP6.25
Rot. Bonds2

About 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione

3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione (PubChem CID 127050396) has the molecular formula C24H12Cl2O5 and a molecular weight of 451.26 g/mol. Its IUPAC name is 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione.

Molecular Properties

Compound Name3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione
PubChem CID127050396
Molecular FormulaC24H12Cl2O5
Molecular Weight451.26 g/mol
Exact Mass450.01
IUPAC Name3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione
SMILESO=c1c(-c2cccc(Cl)c2)coc2cc3occ(-c4cccc(Cl)c4)c(=O)c3c(O)c12
InChIInChI=1S/C24H12Cl2O5/c25-14-5-1-3-12(7-14)16-10-30-18-9-19-21(24(29)20(18)22(16)27)23(28)17(11-31-19)13-4-2-6-15(26)8-13/h1-11,29H
InChIKeyGFYHNMRHAMVYED-UHFFFAOYSA-N
XLogP6.25
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.26
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-3-(3-hydroxyphenyl)-6-methoxychromen-4-one
CID 70183681
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
5-hydroxy-3,7-bis[4-(trifluoromethoxy)phenyl]pyrano[3,2-g]chromene-4,6-dione
CID 127050507
3-(3-chloro-4-hydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 90876444
5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 123336673
3-(3,4-dihydroxy-5-methylphenyl)-5,6,7-trihydroxychromen-4-one
CID 121449503
6-chloro-3-(3-ethoxyphenyl)chromen-4-one
CID 24720651
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868
CID 66722646
CID 66722646
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
CID 127051628
6-[(3-chlorophenyl)methoxy]-5-hydroxy-7-phenylchromen-4-one
CID 71592769
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione?
The IUPAC name of 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione (CID 127050396) is 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione.
What is the SMILES notation for 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione?
The canonical SMILES for 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione is O=c1c(-c2cccc(Cl)c2)coc2cc3occ(-c4cccc(Cl)c4)c(=O)c3c(O)c12.
What is the InChIKey of 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione?
The InChIKey is GFYHNMRHAMVYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2O5/c25-14-5-1-3-12(7-14)16-10-30-18-9-19-21(24(29)20(18)22(16)27)23(28)17(11-31-19)13-4-2-6-15(26)8-13/h1-11,29H.
What are the key properties of 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione?
3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione has a molecular weight of 451.26 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(3-chlorophenyl)-5-hydroxypyrano[3,2-g]chromene-4,6-dione is sourced from PubChem (CID 127050396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).