methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate

C22H21Br2IO6 — CID 163616582

IUPACmethyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate
SMILESC#Cc1cc(Br)c(CC(=O)OC)c(OC)c1.COC(=O)Cc1c(Br)cc(I)cc1OC
InChIInChI=1S/C12H11BrO3.C10H10BrIO3/c1-4-8-5-10(13)9(7-12(14)16-3)11(6-8)15-2;1-14-9-4-6(12)3-8(11)7(9)5-10(13)15-2/h1,5-6H,7H2,2-3H3;3-4H,5H2,1-2H3
InChIKeyHKNGNSDOOMXTCF-UHFFFAOYSA-N
MW668.12 g/mol
LogP4.93
Rot. Bonds6

About methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate

methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate (PubChem CID 163616582) has the molecular formula C22H21Br2IO6 and a molecular weight of 668.12 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate
PubChem CID163616582
Molecular FormulaC22H21Br2IO6
Molecular Weight668.12 g/mol
Exact Mass665.87
IUPAC Namemethyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate
SMILESC#Cc1cc(Br)c(CC(=O)OC)c(OC)c1.COC(=O)Cc1c(Br)cc(I)cc1OC
InChIInChI=1S/C12H11BrO3.C10H10BrIO3/c1-4-8-5-10(13)9(7-12(14)16-3)11(6-8)15-2;1-14-9-4-6(12)3-8(11)7(9)5-10(13)15-2/h1,5-6H,7H2,2-3H3;3-4H,5H2,1-2H3
InChIKeyHKNGNSDOOMXTCF-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.12
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate?
The IUPAC name of methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate (CID 163616582) is methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate is C#Cc1cc(Br)c(CC(=O)OC)c(OC)c1.COC(=O)Cc1c(Br)cc(I)cc1OC.
What is the InChIKey of methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate?
The InChIKey is HKNGNSDOOMXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3.C10H10BrIO3/c1-4-8-5-10(13)9(7-12(14)16-3)11(6-8)15-2;1-14-9-4-6(12)3-8(11)7(9)5-10(13)15-2/h1,5-6H,7H2,2-3H3;3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate?
methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate has a molecular weight of 668.12 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate is sourced from PubChem (CID 163616582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).