4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol

C18H17FO2 — CID 81314616

IUPAC4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1cccc(COc2cc(F)cc(C#CCCO)c2)c1
InChIInChI=1S/C18H17FO2/c1-14-5-4-7-16(9-14)13-21-18-11-15(6-2-3-8-20)10-17(19)12-18/h4-5,7,9-12,20H,3,8,13H2,1H3
InChIKeyWYRSDGZVHGFVLB-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.45
Rot. Bonds4

About 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol (PubChem CID 81314616) has the molecular formula C18H17FO2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
PubChem CID81314616
Molecular FormulaC18H17FO2
Molecular Weight284.33 g/mol
Exact Mass284.12
IUPAC Name4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
SMILESCc1cccc(COc2cc(F)cc(C#CCCO)c2)c1
InChIInChI=1S/C18H17FO2/c1-14-5-4-7-16(9-14)13-21-18-11-15(6-2-3-8-20)10-17(19)12-18/h4-5,7,9-12,20H,3,8,13H2,1H3
InChIKeyWYRSDGZVHGFVLB-UHFFFAOYSA-N
XLogP3.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.45
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-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
4-[3-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 60801313
4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820
4-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol
CID 63214547
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
CID 82878157
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
4-[3-[(3,4-difluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 82915423
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol (CID 81314616) is 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol is Cc1cccc(COc2cc(F)cc(C#CCCO)c2)c1.
What is the InChIKey of 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
The InChIKey is WYRSDGZVHGFVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO2/c1-14-5-4-7-16(9-14)13-21-18-11-15(6-2-3-8-20)10-17(19)12-18/h4-5,7,9-12,20H,3,8,13H2,1H3.
What are the key properties of 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol has a molecular weight of 284.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(3-methylphenyl)methoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 81314616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).