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

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

1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol (PubChem CID 159537200) has the molecular formula C25H30Cl2FN3O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name	1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
PubChem CID	159537200
Molecular Formula	C25H30Cl2FN3O3
Molecular Weight	509.44 g/mol
Exact Mass	508.17
IUPAC Name	1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol
SMILES	CC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(O)Cn3cc(C[18F])nn3)cc2)cc1Cl
InChI	InChI=1S/C25H30Cl2FN3O3/c1-17(11-26)15-34-24-9-6-19(10-23(24)27)25(2,3)18-4-7-22(8-5-18)33-16-21(32)14-31-13-20(12-28)29-30-31/h4-10,13,17,21,32H,11-12,14-16H2,1-3H3/i28-1
InChIKey	FHPPZOPQSBSMIJ-GLOFJIOZSA-N
XLogP	5.42
TPSA	69.40 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.44
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

The IUPAC name of 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol (CID 159537200) is 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)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-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

The canonical SMILES for 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol is CC(CCl)COc1ccc(C(C)(C)c2ccc(OCC(O)Cn3cc(C[18F])nn3)cc2)cc1Cl.

What is the InChIKey of 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

The InChIKey is FHPPZOPQSBSMIJ-GLOFJIOZSA-N. The full InChI is InChI=1S/C25H30Cl2FN3O3/c1-17(11-26)15-34-24-9-6-19(10-23(24)27)25(2,3)18-4-7-22(8-5-18)33-16-21(32)14-31-13-20(12-28)29-30-31/h4-10,13,17,21,32H,11-12,14-16H2,1-3H3/i28-1.

What are the key properties of 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol?

1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol has a molecular weight of 509.44 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-[4-((18F)fluoromethyl)triazol-1-yl]propan-2-ol is sourced from PubChem (CID 159537200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).