1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene

C18H20Br2O5 — CID 44632494

IUPAC1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene
SMILESCOc1ccc(Cc2c(Br)c(OC)c(OC)c(OC)c2Br)cc1OC
InChIInChI=1S/C18H20Br2O5/c1-21-12-7-6-10(9-13(12)22-2)8-11-14(19)16(23-3)18(25-5)17(24-4)15(11)20/h6-7,9H,8H2,1-5H3
InChIKeyKOGGPWHQCTXENY-UHFFFAOYSA-N
MW476.16 g/mol
LogP4.85
Rot. Bonds7

About 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene

1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene (PubChem CID 44632494) has the molecular formula C18H20Br2O5 and a molecular weight of 476.16 g/mol. Its IUPAC name is 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene.

Molecular Properties

Compound Name1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene
PubChem CID44632494
Molecular FormulaC18H20Br2O5
Molecular Weight476.16 g/mol
Exact Mass473.97
IUPAC Name1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene
SMILESCOc1ccc(Cc2c(Br)c(OC)c(OC)c(OC)c2Br)cc1OC
InChIInChI=1S/C18H20Br2O5/c1-21-12-7-6-10(9-13(12)22-2)8-11-14(19)16(23-3)18(25-5)17(24-4)15(11)20/h6-7,9H,8H2,1-5H3
InChIKeyKOGGPWHQCTXENY-UHFFFAOYSA-N
XLogP4.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.16
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene?
The IUPAC name of 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene (CID 44632494) is 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene.
What is the SMILES notation for 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene?
The canonical SMILES for 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene is COc1ccc(Cc2c(Br)c(OC)c(OC)c(OC)c2Br)cc1OC.
What is the InChIKey of 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene?
The InChIKey is KOGGPWHQCTXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br2O5/c1-21-12-7-6-10(9-13(12)22-2)8-11-14(19)16(23-3)18(25-5)17(24-4)15(11)20/h6-7,9H,8H2,1-5H3.
What are the key properties of 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene?
1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene has a molecular weight of 476.16 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-[(3,4-dimethoxyphenyl)methyl]-4,5,6-trimethoxybenzene is sourced from PubChem (CID 44632494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).