23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene

C18H27BrO7 — CID 3092557

IUPAC23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene
SMILESBrc1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C18H27BrO7/c19-16-1-2-17-18(15-16)26-14-12-24-10-8-22-6-4-20-3-5-21-7-9-23-11-13-25-17/h1-2,15H,3-14H2
InChIKeyMKVKGSSEWRYVEF-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.30
Rot. Bonds

About 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene

23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene (PubChem CID 3092557) has the molecular formula C18H27BrO7 and a molecular weight of 435.31 g/mol. Its IUPAC name is 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene.

Molecular Properties

Compound Name23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene
PubChem CID3092557
Molecular FormulaC18H27BrO7
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Name23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene
SMILESBrc1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2
InChIInChI=1S/C18H27BrO7/c19-16-1-2-17-18(15-16)26-14-12-24-10-8-22-6-4-20-3-5-21-7-9-23-11-13-25-17/h1-2,15H,3-14H2
InChIKeyMKVKGSSEWRYVEF-UHFFFAOYSA-N
XLogP2.30
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene?
The IUPAC name of 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene (CID 3092557) is 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene.
What is the SMILES notation for 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene?
The canonical SMILES for 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene is Brc1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2.
What is the InChIKey of 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene?
The InChIKey is MKVKGSSEWRYVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO7/c19-16-1-2-17-18(15-16)26-14-12-24-10-8-22-6-4-20-3-5-21-7-9-23-11-13-25-17/h1-2,15H,3-14H2.
What are the key properties of 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene?
23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene has a molecular weight of 435.31 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 23-bromo-2,5,8,11,14,17,20-heptaoxabicyclo[19.4.0]pentacosa-1(21),22,24-triene is sourced from PubChem (CID 3092557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).