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

C21H12Cl2O7 — CID 54678108

IUPAC6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
SMILESCC(=O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H12Cl2O7/c1-8(24)15(16-18(25)11-6-9(22)2-4-13(11)29-20(16)27)17-19(26)12-7-10(23)3-5-14(12)30-21(17)28/h2-7,15,25-26H,1H3
InChIKeyRFAUKVYIJOBUQC-UHFFFAOYSA-N
MW447.23 g/mol
LogP4.34
Rot. Bonds3

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

6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one (PubChem CID 54678108) has the molecular formula C21H12Cl2O7 and a molecular weight of 447.23 g/mol. Its IUPAC name is 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
PubChem CID54678108
Molecular FormulaC21H12Cl2O7
Molecular Weight447.23 g/mol
Exact Mass446.00
IUPAC Name6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
SMILESCC(=O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H12Cl2O7/c1-8(24)15(16-18(25)11-6-9(22)2-4-13(11)29-20(16)27)17-19(26)12-7-10(23)3-5-14(12)30-21(17)28/h2-7,15,25-26H,1H3
InChIKeyRFAUKVYIJOBUQC-UHFFFAOYSA-N
XLogP4.34
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 54.34
H-Bond Donors ≤ 52
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-oxopropyl]-4-hydroxychromen-2-one?
The IUPAC name of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one (CID 54678108) is 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one is CC(=O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
The InChIKey is RFAUKVYIJOBUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O7/c1-8(24)15(16-18(25)11-6-9(22)2-4-13(11)29-20(16)27)17-19(26)12-7-10(23)3-5-14(12)30-21(17)28/h2-7,15,25-26H,1H3.
What are the key properties of 6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one?
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one has a molecular weight of 447.23 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 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-oxopropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54678108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).