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

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

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Related Compounds

dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 3-ethyl-2-methoxy-5-methylbenzoate
CID 20687255
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
methyl 2-methoxy-3-[(2-methoxy-3-methoxycarbonyl-5-pyridin-4-ylphenyl)methyl]-5-pyridin-4-ylbenzoate
CID 25231209
methyl 3,4-bis(bromomethyl)-2-methoxybenzoate
CID 141367538
methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 5-amino-3-[(5-amino-2-hydroxy-3-methoxycarbonylphenyl)methyl]-2-hydroxybenzoate
CID 25230852
methyl 4-bromo-2-chloro-5-ethylbenzoate
CID 130064473
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524

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).