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

C21H12Br2O8 — CID 54678013

IUPACmethyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
SMILESCOC(=O)C(c1c(O)c2cc(Br)ccc2oc1=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H12Br2O8/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
InChIKeyUGOFJJBXBWUMON-UHFFFAOYSA-N
MW552.13 g/mol
LogP4.14
Rot. Bonds3

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

methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate (PubChem CID 54678013) has the molecular formula C21H12Br2O8 and a molecular weight of 552.13 g/mol. Its IUPAC name is methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
PubChem CID54678013
Molecular FormulaC21H12Br2O8
Molecular Weight552.13 g/mol
Exact Mass549.89
IUPAC Namemethyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate
SMILESCOC(=O)C(c1c(O)c2cc(Br)ccc2oc1=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIInChI=1S/C21H12Br2O8/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
InChIKeyUGOFJJBXBWUMON-UHFFFAOYSA-N
XLogP4.14
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.13
LogP ≤ 54.14
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

methyl 2,2-bis(6-chloro-4-hydroxy-2-oxochromen-3-yl)acetate
CID 54678009
2-hydroxyethyl 2,2-bis(4-hydroxy-6-methyl-2-oxochromen-3-yl)acetate
CID 59746837
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
6-bromo-3-[(6-bromo-4-hydroxy-2-oxochromen-3-yl)-(3-phenoxyphenyl)methyl]-4-hydroxychromen-2-one
CID 59746743
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
2-[(6-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetic acid
CID 54746540
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
6-bromo-4-methyl-2-oxochromene-3-carboxylic acid
CID 56650009
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
6-bromo-2-methoxychromen-4-one
CID 54016071
9-bromo-2-tert-butylbenzo[c]chromen-6-one
CID 102428910

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate?
The IUPAC name of methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate (CID 54678013) is methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate.
What is the SMILES notation for methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate?
The canonical SMILES for methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate is COC(=O)C(c1c(O)c2cc(Br)ccc2oc1=O)c1c(O)c2cc(Br)ccc2oc1=O.
What is the InChIKey of methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate?
The InChIKey is UGOFJJBXBWUMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2O8/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-bromo-4-hydroxy-2-oxochromen-3-yl)acetate?
methyl 2,2-bis(6-bromo-4-hydroxy-2-oxochromen-3-yl)acetate has a molecular weight of 552.13 g/mol, XLogP of 4.14, 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-bromo-4-hydroxy-2-oxochromen-3-yl)acetate is sourced from PubChem (CID 54678013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).