1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol

C24H28BrClFN3O4 — CID 140941974

IUPAC1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)Cn2cc(C[18F])nn2)cc1)c1ccc(OCC(O)CCl)c(Br)c1
InChIInChI=1S/C24H28BrClFN3O4/c1-24(2,17-5-8-23(22(25)9-17)34-14-19(31)10-26)16-3-6-21(7-4-16)33-15-20(32)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3/i27-1
InChIKeyIMZQIHWPIVUSIS-FMLNDMEQSA-N
MW555.86 g/mol
LogP4.25
Rot. Bonds12

About 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol

1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol (PubChem CID 140941974) has the molecular formula C24H28BrClFN3O4 and a molecular weight of 555.86 g/mol. Its IUPAC name is 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
PubChem CID140941974
Molecular FormulaC24H28BrClFN3O4
Molecular Weight555.86 g/mol
Exact Mass554.10
IUPAC Name1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
SMILESCC(C)(c1ccc(OCC(O)Cn2cc(C[18F])nn2)cc1)c1ccc(OCC(O)CCl)c(Br)c1
InChIInChI=1S/C24H28BrClFN3O4/c1-24(2,17-5-8-23(22(25)9-17)34-14-19(31)10-26)16-3-6-21(7-4-16)33-15-20(32)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3/i27-1
InChIKeyIMZQIHWPIVUSIS-FMLNDMEQSA-N
XLogP4.25
TPSA89.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?
The IUPAC name of 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol (CID 140941974) is 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol is CC(C)(c1ccc(OCC(O)Cn2cc(C[18F])nn2)cc1)c1ccc(OCC(O)CCl)c(Br)c1.
What is the InChIKey of 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?
The InChIKey is IMZQIHWPIVUSIS-FMLNDMEQSA-N. The full InChI is InChI=1S/C24H28BrClFN3O4/c1-24(2,17-5-8-23(22(25)9-17)34-14-19(31)10-26)16-3-6-21(7-4-16)33-15-20(32)13-30-12-18(11-27)28-29-30/h3-9,12,19-20,31-32H,10-11,13-15H2,1-2H3/i27-1.
What are the key properties of 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?
1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol has a molecular weight of 555.86 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-bromo-4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 140941974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).