1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol

C23H28ClF3O5 — CID 71529687

IUPAC1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol
SMILESOC(CCl)COc1ccc(C(F)(F)c2ccc(OCC(O)COCCCC[18F])cc2)cc1
InChIInChI=1S/C23H28ClF3O5/c24-13-19(28)15-31-21-7-3-17(4-8-21)23(26,27)18-5-9-22(10-6-18)32-16-20(29)14-30-12-2-1-11-25/h3-10,19-20,28-29H,1-2,11-16H2/i25-1
InChIKeyXBTZNVSPPXILAE-FNNGWQQSSA-N
MW475.92 g/mol
LogP4.31
Rot. Bonds15

About 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol

1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol (PubChem CID 71529687) has the molecular formula C23H28ClF3O5 and a molecular weight of 475.92 g/mol. Its IUPAC name is 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol
PubChem CID71529687
Molecular FormulaC23H28ClF3O5
Molecular Weight475.92 g/mol
Exact Mass475.16
IUPAC Name1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol
SMILESOC(CCl)COc1ccc(C(F)(F)c2ccc(OCC(O)COCCCC[18F])cc2)cc1
InChIInChI=1S/C23H28ClF3O5/c24-13-19(28)15-31-21-7-3-17(4-8-21)23(26,27)18-5-9-22(10-6-18)32-16-20(29)14-30-12-2-1-11-25/h3-10,19-20,28-29H,1-2,11-16H2/i25-1
InChIKeyXBTZNVSPPXILAE-FNNGWQQSSA-N
XLogP4.31
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 71529488
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
CID 89407084
4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
CID 144539245
3-[[4-[3-(5-fluoropentoxy)-2-hydroxypropoxy]phenoxy]methoxy]propane-1,2-diol
CID 176877657
1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 123282550
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite
CID 145063173

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol?
The IUPAC name of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol (CID 71529687) is 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol?
The canonical SMILES for 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol is OC(CCl)COc1ccc(C(F)(F)c2ccc(OCC(O)COCCCC[18F])cc2)cc1.
What is the InChIKey of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol?
The InChIKey is XBTZNVSPPXILAE-FNNGWQQSSA-N. The full InChI is InChI=1S/C23H28ClF3O5/c24-13-19(28)15-31-21-7-3-17(4-8-21)23(26,27)18-5-9-22(10-6-18)32-16-20(29)14-30-12-2-1-11-25/h3-10,19-20,28-29H,1-2,11-16H2/i25-1.
What are the key properties of 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol?
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol has a molecular weight of 475.92 g/mol, XLogP of 4.31, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]-difluoromethyl]phenoxy]-3-(4-(18F)fluorobutoxy)propan-2-ol is sourced from PubChem (CID 71529687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).