8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one

C21H12Cl2O7 — CID 87781539

IUPAC8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESCOC1Oc2c(c(=O)oc3ccc(Cl)cc23)C1c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H12Cl2O7/c1-27-21-14(15-17(24)10-6-8(22)2-4-12(10)28-19(15)25)16-18(30-21)11-7-9(23)3-5-13(11)29-20(16)26/h2-7,14,21,24H,1H3
InChIKeyFVOBCWADORGXNL-UHFFFAOYSA-N
MW447.23 g/mol
LogP4.41
Rot. Bonds2

About 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one

8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one (PubChem CID 87781539) has the molecular formula C21H12Cl2O7 and a molecular weight of 447.23 g/mol. Its IUPAC name is 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one.

Molecular Properties

Compound Name8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
PubChem CID87781539
Molecular FormulaC21H12Cl2O7
Molecular Weight447.23 g/mol
Exact Mass446.00
IUPAC Name8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
SMILESCOC1Oc2c(c(=O)oc3ccc(Cl)cc23)C1c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H12Cl2O7/c1-27-21-14(15-17(24)10-6-8(22)2-4-12(10)28-19(15)25)16-18(30-21)11-7-9(23)3-5-13(11)29-20(16)26/h2-7,14,21,24H,1H3
InChIKeyFVOBCWADORGXNL-UHFFFAOYSA-N
XLogP4.41
TPSA99.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 54.41
H-Bond Donors ≤ 51
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 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
The IUPAC name of 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one (CID 87781539) is 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one.
What is the SMILES notation for 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
The canonical SMILES for 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one is COC1Oc2c(c(=O)oc3ccc(Cl)cc23)C1c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
The InChIKey is FVOBCWADORGXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O7/c1-27-21-14(15-17(24)10-6-8(22)2-4-12(10)28-19(15)25)16-18(30-21)11-7-9(23)3-5-13(11)29-20(16)26/h2-7,14,21,24H,1H3.
What are the key properties of 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one?
8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one has a molecular weight of 447.23 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one is sourced from PubChem (CID 87781539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).