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

C20H12Cl2O7 — CID 54678123

IUPAC6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C(CO)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H12Cl2O7/c21-8-1-3-13-10(5-8)17(24)15(19(26)28-13)12(7-23)16-18(25)11-6-9(22)2-4-14(11)29-20(16)27/h1-6,12,23-25H,7H2
InChIKeySGABERMXCXSIMI-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.74
Rot. Bonds3

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

6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one (PubChem CID 54678123) has the molecular formula C20H12Cl2O7 and a molecular weight of 435.22 g/mol. Its IUPAC name is 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one
PubChem CID54678123
Molecular FormulaC20H12Cl2O7
Molecular Weight435.22 g/mol
Exact Mass434.00
IUPAC Name6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C(CO)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C20H12Cl2O7/c21-8-1-3-13-10(5-8)17(24)15(19(26)28-13)12(7-23)16-18(25)11-6-9(22)2-4-14(11)29-20(16)27/h1-6,12,23-25H,7H2
InChIKeySGABERMXCXSIMI-UHFFFAOYSA-N
XLogP3.74
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.74
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-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one (CID 54678123) is 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1C(CO)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one?
The InChIKey is SGABERMXCXSIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2O7/c21-8-1-3-13-10(5-8)17(24)15(19(26)28-13)12(7-23)16-18(25)11-6-9(22)2-4-14(11)29-20(16)27/h1-6,12,23-25H,7H2.
What are the key properties of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one?
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one has a molecular weight of 435.22 g/mol, XLogP of 3.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-hydroxyethyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54678123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).