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

C20H10Cl4O7 — CID 54678124

IUPAC6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one
SMILESO=c1oc2c(Cl)cc(Cl)cc2c(O)c1C(CO)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C20H10Cl4O7/c21-6-1-8-15(26)13(19(28)30-17(8)11(23)3-6)10(5-25)14-16(27)9-2-7(22)4-12(24)18(9)31-20(14)29/h1-4,10,25-27H,5H2
InChIKeyXEANBOVCYNEFJS-UHFFFAOYSA-N
MW504.11 g/mol
LogP5.05
Rot. Bonds3

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

6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one (PubChem CID 54678124) has the molecular formula C20H10Cl4O7 and a molecular weight of 504.11 g/mol. Its IUPAC name is 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one
PubChem CID54678124
Molecular FormulaC20H10Cl4O7
Molecular Weight504.11 g/mol
Exact Mass501.92
IUPAC Name6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one
SMILESO=c1oc2c(Cl)cc(Cl)cc2c(O)c1C(CO)c1c(O)c2cc(Cl)cc(Cl)c2oc1=O
InChIInChI=1S/C20H10Cl4O7/c21-6-1-8-15(26)13(19(28)30-17(8)11(23)3-6)10(5-25)14-16(27)9-2-7(22)4-12(24)18(9)31-20(14)29/h1-4,10,25-27H,5H2
InChIKeyXEANBOVCYNEFJS-UHFFFAOYSA-N
XLogP5.05
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.11
LogP ≤ 55.05
H-Bond Donors ≤ 53
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-hydroxyethyl]-4-hydroxychromen-2-one?
The IUPAC name of 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one (CID 54678124) is 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-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-hydroxyethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one is O=c1oc2c(Cl)cc(Cl)cc2c(O)c1C(CO)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-hydroxyethyl]-4-hydroxychromen-2-one?
The InChIKey is XEANBOVCYNEFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl4O7/c21-6-1-8-15(26)13(19(28)30-17(8)11(23)3-6)10(5-25)14-16(27)9-2-7(22)4-12(24)18(9)31-20(14)29/h1-4,10,25-27H,5H2.
What are the key properties of 6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one?
6,8-dichloro-3-[1-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one has a molecular weight of 504.11 g/mol, XLogP of 5.05, 3 rotatable bonds, 3 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-hydroxyethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54678124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).