2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane

C14H19BrO4 — CID 619658

IUPAC2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane
SMILESBrc1ccccc1C1COCCOCCOCCO1
InChIInChI=1S/C14H19BrO4/c15-13-4-2-1-3-12(13)14-11-18-8-7-16-5-6-17-9-10-19-14/h1-4,14H,5-11H2
InChIKeyZCDCPYLWWTXTRK-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.57
Rot. Bonds1

About 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane

2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane (PubChem CID 619658) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane.

Molecular Properties

Compound Name2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane
PubChem CID619658
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Name2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane
SMILESBrc1ccccc1C1COCCOCCOCCO1
InChIInChI=1S/C14H19BrO4/c15-13-4-2-1-3-12(13)14-11-18-8-7-16-5-6-17-9-10-19-14/h1-4,14H,5-11H2
InChIKeyZCDCPYLWWTXTRK-UHFFFAOYSA-N
XLogP2.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 172992198
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CID 175259315
(2S,21S)-4,7,10,13,16,19-hexaoxapentacyclo[20.6.6.02,21.023,28.029,34]tetratriaconta-23,25,27,29,31,33-hexaene
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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane?
The IUPAC name of 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane (CID 619658) is 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane.
What is the SMILES notation for 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane?
The canonical SMILES for 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane is Brc1ccccc1C1COCCOCCOCCO1.
What is the InChIKey of 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane?
The InChIKey is ZCDCPYLWWTXTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO4/c15-13-4-2-1-3-12(13)14-11-18-8-7-16-5-6-17-9-10-19-14/h1-4,14H,5-11H2.
What are the key properties of 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane?
2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane has a molecular weight of 331.21 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1,4,7,10-tetraoxacyclododecane is sourced from PubChem (CID 619658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).