methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate

C21H12Cl2O8 — CID 54678009

IUPACmethyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
SMILESCOC(=O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H12Cl2O8/c1-29-19(26)14(15-17(24)10-6-8(22)2-4-12(10)30-20(15)27)16-18(25)11-7-9(23)3-5-13(11)31-21(16)28/h2-7,14,24-25H,1H3
InChIKeyLFAIPHCCKMYAHY-UHFFFAOYSA-N
MW463.23 g/mol
LogP3.92
Rot. Bonds3

About methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate

methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate (PubChem CID 54678009) has the molecular formula C21H12Cl2O8 and a molecular weight of 463.23 g/mol. Its IUPAC name is methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
PubChem CID54678009
Molecular FormulaC21H12Cl2O8
Molecular Weight463.23 g/mol
Exact Mass461.99
IUPAC Namemethyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
SMILESCOC(=O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C21H12Cl2O8/c1-29-19(26)14(15-17(24)10-6-8(22)2-4-12(10)30-20(15)27)16-18(25)11-7-9(23)3-5-13(11)31-21(16)28/h2-7,14,24-25H,1H3
InChIKeyLFAIPHCCKMYAHY-UHFFFAOYSA-N
XLogP3.92
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.23
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678013
2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
CID 59746837
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
CID 141484105
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-(2-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 90677238
6-chloro-4-hydroxy-3-(2-hydroxyethyl)chromen-2-one
CID 54678507
9-chloro-4-hydroxypyrano[3,2-c]chromene-2,5-dione
CID 54705919
8-chloro-3-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-methoxy-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 87781539
2-chloro-8,9-dimethoxybenzo[c]chromen-6-one
CID 164686324
6-chloro-3-[(6-chloro-4-hydroxy-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-4-methylchromen-2-one
CID 143309916
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate?
The IUPAC name of methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate (CID 54678009) is methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate.
What is the SMILES notation for methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate?
The canonical SMILES for methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate is COC(=O)C(c1c(O)c2cc(Cl)ccc2oc1=O)c1c(O)c2cc(Cl)ccc2oc1=O.
What is the InChIKey of methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate?
The InChIKey is LFAIPHCCKMYAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O8/c1-29-19(26)14(15-17(24)10-6-8(22)2-4-12(10)30-20(15)27)16-18(25)11-7-9(23)3-5-13(11)31-21(16)28/h2-7,14,24-25H,1H3.
What are the key properties of methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate?
methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate has a molecular weight of 463.23 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 54678009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).