4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol

C17H14ClFO2 — CID 81315261

IUPAC4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClFO2/c18-15-6-3-5-14(8-15)12-21-17-10-13(4-1-2-7-20)9-16(19)11-17/h3,5-6,8-11,20H,2,7,12H2
InChIKeyWDGOIRGXDNARKK-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.79
Rot. Bonds4

About 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 81315261) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID81315261
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H14ClFO2/c18-15-6-3-5-14(8-15)12-21-17-10-13(4-1-2-7-20)9-16(19)11-17/h3,5-6,8-11,20H,2,7,12H2
InChIKeyWDGOIRGXDNARKK-UHFFFAOYSA-N
XLogP3.79
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 81314616
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
4-[2-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 60799532
3-[3-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-ol
CID 107885357
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[[3-(4-chlorobut-1-ynyl)-5-fluorophenoxy]methyl]pyridine
CID 81325601
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
CID 82878157

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol (CID 81315261) is 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(OCc2cccc(Cl)c2)c1.
What is the InChIKey of 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is WDGOIRGXDNARKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFO2/c18-15-6-3-5-14(8-15)12-21-17-10-13(4-1-2-7-20)9-16(19)11-17/h3,5-6,8-11,20H,2,7,12H2.
What are the key properties of 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 304.75 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 81315261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).