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

C19H10Cl2O6 — CID 54736426

IUPAC6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C19H10Cl2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2
InChIKeyPLTAUBVYMSAINB-UHFFFAOYSA-N
MW405.19 g/mol
LogP4.21
Rot. Bonds2

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

6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54736426) has the molecular formula C19H10Cl2O6 and a molecular weight of 405.19 g/mol. Its IUPAC name is 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54736426
Molecular FormulaC19H10Cl2O6
Molecular Weight405.19 g/mol
Exact Mass403.99
IUPAC Name6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C19H10Cl2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2
InChIKeyPLTAUBVYMSAINB-UHFFFAOYSA-N
XLogP4.21
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54736426) is 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccc(Cl)cc2c(O)c1Cc1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is PLTAUBVYMSAINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2O6/c20-8-1-3-14-10(5-8)16(22)12(18(24)26-14)7-13-17(23)11-6-9(21)2-4-15(11)27-19(13)25/h1-6,22-23H,7H2.
What are the key properties of 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 405.19 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54736426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).