3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene

C18H20Br2O4 — CID 71699272

IUPAC3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene
SMILESCOc1cc(Cc2c(C)cc(OC)c(OC)c2Br)cc(Br)c1OC
InChIInChI=1S/C18H20Br2O4/c1-10-6-14(21-2)18(24-5)16(20)12(10)7-11-8-13(19)17(23-4)15(9-11)22-3/h6,8-9H,7H2,1-5H3
InChIKeyJNBKDEKVQFHOLC-UHFFFAOYSA-N
MW460.16 g/mol
LogP5.15
Rot. Bonds6

About 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene

3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene (PubChem CID 71699272) has the molecular formula C18H20Br2O4 and a molecular weight of 460.16 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene
PubChem CID71699272
Molecular FormulaC18H20Br2O4
Molecular Weight460.16 g/mol
Exact Mass457.97
IUPAC Name3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene
SMILESCOc1cc(Cc2c(C)cc(OC)c(OC)c2Br)cc(Br)c1OC
InChIInChI=1S/C18H20Br2O4/c1-10-6-14(21-2)18(24-5)16(20)12(10)7-11-8-13(19)17(23-4)15(9-11)22-3/h6,8-9H,7H2,1-5H3
InChIKeyJNBKDEKVQFHOLC-UHFFFAOYSA-N
XLogP5.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.16
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene?
The IUPAC name of 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene (CID 71699272) is 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene.
What is the SMILES notation for 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene?
The canonical SMILES for 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene is COc1cc(Cc2c(C)cc(OC)c(OC)c2Br)cc(Br)c1OC.
What is the InChIKey of 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene?
The InChIKey is JNBKDEKVQFHOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O4/c1-10-6-14(21-2)18(24-5)16(20)12(10)7-11-8-13(19)17(23-4)15(9-11)22-3/h6,8-9H,7H2,1-5H3.
What are the key properties of 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene?
3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene has a molecular weight of 460.16 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1,2-dimethoxy-5-methylbenzene is sourced from PubChem (CID 71699272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).