methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate

C21H22Br2O8 — CID 132564114

IUPACmethyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate
SMILESCOC(=O)c1cc(Cc2cc(C(=O)OC)c(OC)c(OC)c2Br)c(Br)c(OC)c1OC
InChIInChI=1S/C21H22Br2O8/c1-26-16-12(20(24)30-5)8-10(14(22)18(16)28-3)7-11-9-13(21(25)31-6)17(27-2)19(29-4)15(11)23/h8-9H,7H2,1-6H3
InChIKeyFKRPKYDQPAGNCK-UHFFFAOYSA-N
MW562.21 g/mol
LogP4.41
Rot. Bonds8

About methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate

methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate (PubChem CID 132564114) has the molecular formula C21H22Br2O8 and a molecular weight of 562.21 g/mol. Its IUPAC name is methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate
PubChem CID132564114
Molecular FormulaC21H22Br2O8
Molecular Weight562.21 g/mol
Exact Mass559.97
IUPAC Namemethyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate
SMILESCOC(=O)c1cc(Cc2cc(C(=O)OC)c(OC)c(OC)c2Br)c(Br)c(OC)c1OC
InChIInChI=1S/C21H22Br2O8/c1-26-16-12(20(24)30-5)8-10(14(22)18(16)28-3)7-11-9-13(21(25)31-6)17(27-2)19(29-4)15(11)23/h8-9H,7H2,1-6H3
InChIKeyFKRPKYDQPAGNCK-UHFFFAOYSA-N
XLogP4.41
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate?
The IUPAC name of methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate (CID 132564114) is methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate.
What is the SMILES notation for methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate?
The canonical SMILES for methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate is COC(=O)c1cc(Cc2cc(C(=O)OC)c(OC)c(OC)c2Br)c(Br)c(OC)c1OC.
What is the InChIKey of methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate?
The InChIKey is FKRPKYDQPAGNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O8/c1-26-16-12(20(24)30-5)8-10(14(22)18(16)28-3)7-11-9-13(21(25)31-6)17(27-2)19(29-4)15(11)23/h8-9H,7H2,1-6H3.
What are the key properties of methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate?
methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate has a molecular weight of 562.21 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate is sourced from PubChem (CID 132564114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).