6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one

C21H10Cl4O7 — CID 54678110

IUPAC6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
SMILESCC(=O)C(c1c(O)c2cc(Cl)cc(Cl)c2oc1=O)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C21H10Cl4O7/c1-6(26)13(14-16(27)9-2-7(22)4-11(24)18(9)31-20(14)29)15-17(28)10-3-8(23)5-12(25)19(10)32-21(15)30/h2-5,13,27-28H,1H3
InChIKeyXEENIFWABNFOIY-UHFFFAOYSA-N
MW516.12 g/mol
LogP5.65
Rot. Bonds3

About 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one

6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one (PubChem CID 54678110) has the molecular formula C21H10Cl4O7 and a molecular weight of 516.12 g/mol. Its IUPAC name is 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
PubChem CID54678110
Molecular FormulaC21H10Cl4O7
Molecular Weight516.12 g/mol
Exact Mass513.92
IUPAC Name6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
SMILESCC(=O)C(c1c(O)c2cc(Cl)cc(Cl)c2oc1=O)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C21H10Cl4O7/c1-6(26)13(14-16(27)9-2-7(22)4-11(24)18(9)31-20(14)29)15-17(28)10-3-8(23)5-12(25)19(10)32-21(15)30/h2-5,13,27-28H,1H3
InChIKeyXEENIFWABNFOIY-UHFFFAOYSA-N
XLogP5.65
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.12
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
The IUPAC name of 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one (CID 54678110) is 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one is CC(=O)C(c1c(O)c2cc(Cl)cc(Cl)c2oc1=O)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O.
What is the InChIKey of 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
The InChIKey is XEENIFWABNFOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl4O7/c1-6(26)13(14-16(27)9-2-7(22)4-11(24)18(9)31-20(14)29)15-17(28)10-3-8(23)5-12(25)19(10)32-21(15)30/h2-5,13,27-28H,1H3.
What are the key properties of 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one has a molecular weight of 516.12 g/mol, XLogP of 5.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54678110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).