1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene

C18H16Br2O4 — CID 172870430

IUPAC1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(C#Cc2cc(Br)c(OC)cc2OC)cc1Br
InChIInChI=1S/C18H16Br2O4/c1-21-15-9-17(23-3)13(19)7-11(15)5-6-12-8-14(20)18(24-4)10-16(12)22-2/h7-10H,1-4H3
InChIKeyROCKNDLPANSNQQ-UHFFFAOYSA-N
MW456.13 g/mol
LogP4.65
Rot. Bonds4

About 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene

1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene (PubChem CID 172870430) has the molecular formula C18H16Br2O4 and a molecular weight of 456.13 g/mol. Its IUPAC name is 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene
PubChem CID172870430
Molecular FormulaC18H16Br2O4
Molecular Weight456.13 g/mol
Exact Mass453.94
IUPAC Name1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene
SMILESCOc1cc(OC)c(C#Cc2cc(Br)c(OC)cc2OC)cc1Br
InChIInChI=1S/C18H16Br2O4/c1-21-15-9-17(23-3)13(19)7-11(15)5-6-12-8-14(20)18(24-4)10-16(12)22-2/h7-10H,1-4H3
InChIKeyROCKNDLPANSNQQ-UHFFFAOYSA-N
XLogP4.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.13
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene?
The IUPAC name of 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene (CID 172870430) is 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene.
What is the SMILES notation for 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene?
The canonical SMILES for 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene is COc1cc(OC)c(C#Cc2cc(Br)c(OC)cc2OC)cc1Br.
What is the InChIKey of 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene?
The InChIKey is ROCKNDLPANSNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2O4/c1-21-15-9-17(23-3)13(19)7-11(15)5-6-12-8-14(20)18(24-4)10-16(12)22-2/h7-10H,1-4H3.
What are the key properties of 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene?
1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene has a molecular weight of 456.13 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-[2-(5-bromo-2,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxybenzene is sourced from PubChem (CID 172870430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).