[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol

C24H31BrO4 — CID 123178003

IUPAC[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol
SMILESOCc1cccc(-c2cc(Br)cc(OCCCCCCCCC3OCCO3)c2)c1
InChIInChI=1S/C24H31BrO4/c25-22-15-21(20-9-7-8-19(14-20)18-26)16-23(17-22)27-11-6-4-2-1-3-5-10-24-28-12-13-29-24/h7-9,14-17,24,26H,1-6,10-13,18H2
InChIKeyQCCRKSHAUZGJLM-UHFFFAOYSA-N
MW463.41 g/mol
LogP6.09
Rot. Bonds12

About [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol

[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol (PubChem CID 123178003) has the molecular formula C24H31BrO4 and a molecular weight of 463.41 g/mol. Its IUPAC name is [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol
PubChem CID123178003
Molecular FormulaC24H31BrO4
Molecular Weight463.41 g/mol
Exact Mass462.14
IUPAC Name[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol
SMILESOCc1cccc(-c2cc(Br)cc(OCCCCCCCCC3OCCO3)c2)c1
InChIInChI=1S/C24H31BrO4/c25-22-15-21(20-9-7-8-19(14-20)18-26)16-23(17-22)27-11-6-4-2-1-3-5-10-24-28-12-13-29-24/h7-9,14-17,24,26H,1-6,10-13,18H2
InChIKeyQCCRKSHAUZGJLM-UHFFFAOYSA-N
XLogP6.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol?
The IUPAC name of [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol (CID 123178003) is [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol.
What is the SMILES notation for [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol?
The canonical SMILES for [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol is OCc1cccc(-c2cc(Br)cc(OCCCCCCCCC3OCCO3)c2)c1.
What is the InChIKey of [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol?
The InChIKey is QCCRKSHAUZGJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrO4/c25-22-15-21(20-9-7-8-19(14-20)18-26)16-23(17-22)27-11-6-4-2-1-3-5-10-24-28-12-13-29-24/h7-9,14-17,24,26H,1-6,10-13,18H2.
What are the key properties of [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol?
[3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol has a molecular weight of 463.41 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-bromo-5-[8-(1,3-dioxolan-2-yl)octoxy]phenyl]phenyl]methanol is sourced from PubChem (CID 123178003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).