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

C21H14Cl2O8 — CID 54677996

IUPAC6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C(c1c(O)c2cc(Cl)ccc2oc1=O)C(O)CO
InChIInChI=1S/C21H14Cl2O8/c22-8-1-3-13-10(5-8)18(26)16(20(28)30-13)15(12(25)7-24)17-19(27)11-6-9(23)2-4-14(11)31-21(17)29/h1-6,12,15,24-27H,7H2
InChIKeyLEQWRPXPMTXKAK-UHFFFAOYSA-N
MW465.24 g/mol
LogP3.10
Rot. Bonds4

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

6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one (PubChem CID 54677996) has the molecular formula C21H14Cl2O8 and a molecular weight of 465.24 g/mol. Its IUPAC name is 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one
PubChem CID54677996
Molecular FormulaC21H14Cl2O8
Molecular Weight465.24 g/mol
Exact Mass464.01
IUPAC Name6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1C(c1c(O)c2cc(Cl)ccc2oc1=O)C(O)CO
InChIInChI=1S/C21H14Cl2O8/c22-8-1-3-13-10(5-8)18(26)16(20(28)30-13)15(12(25)7-24)17-19(27)11-6-9(23)2-4-14(11)31-21(17)29/h1-6,12,15,24-27H,7H2
InChIKeyLEQWRPXPMTXKAK-UHFFFAOYSA-N
XLogP3.10
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.24
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one (CID 54677996) is 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1C(c1c(O)c2cc(Cl)ccc2oc1=O)C(O)CO.
What is the InChIKey of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one?
The InChIKey is LEQWRPXPMTXKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O8/c22-8-1-3-13-10(5-8)18(26)16(20(28)30-13)15(12(25)7-24)17-19(27)11-6-9(23)2-4-14(11)31-21(17)29/h1-6,12,15,24-27H,7H2.
What are the key properties of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one?
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one has a molecular weight of 465.24 g/mol, XLogP of 3.10, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2,3-dihydroxypropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54677996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).