1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene

C21H15FO2 — CID 13313471

IUPAC1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
SMILESFc1ccc(C#CCOc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H15FO2/c22-18-10-8-17(9-11-18)5-4-16-23-19-12-14-21(15-13-19)24-20-6-2-1-3-7-20/h1-3,6-15H,16H2
InChIKeyOGZLWEQJTWYBAC-UHFFFAOYSA-N
MW318.35 g/mol
LogP5.05
Rot. Bonds4

About 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene

1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene (PubChem CID 13313471) has the molecular formula C21H15FO2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
PubChem CID13313471
Molecular FormulaC21H15FO2
Molecular Weight318.35 g/mol
Exact Mass318.11
IUPAC Name1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
SMILESFc1ccc(C#CCOc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C21H15FO2/c22-18-10-8-17(9-11-18)5-4-16-23-19-12-14-21(15-13-19)24-20-6-2-1-3-7-20/h1-3,6-15H,16H2
InChIKeyOGZLWEQJTWYBAC-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenoxyprop-1-ynyl)-4-propan-2-ylbenzene
CID 58591685
1-(3-phenylprop-2-ynoxy)-4-phenylsulfanylbenzene
CID 13313469
1-bromo-3-fluoro-5-(3-phenylprop-2-ynoxy)benzene
CID 81332022
3-[2-[3-[4-(4-fluorophenyl)phenyl]prop-2-ynoxy]phenoxy]benzoic acid
CID 23122355
1-fluoro-4-(4-phenoxyphenyl)benzene
CID 163618291
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450
1-hept-1-ynyl-4-phenoxybenzene
CID 146003733
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053
1-methoxy-3-[3-(4-methoxyphenyl)prop-2-ynoxy]benzene
CID 165353497
4-(4-fluorophenyl)-1-(3-phenylprop-2-ynoxy)but-3-yn-2-one
CID 71423525
(2R)-2-[[4-(3-phenylprop-2-ynoxy)phenoxy]methyl]azetidine
CID 143625559

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene?
The IUPAC name of 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene (CID 13313471) is 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene.
What is the SMILES notation for 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene?
The canonical SMILES for 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene is Fc1ccc(C#CCOc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene?
The InChIKey is OGZLWEQJTWYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FO2/c22-18-10-8-17(9-11-18)5-4-16-23-19-12-14-21(15-13-19)24-20-6-2-1-3-7-20/h1-3,6-15H,16H2.
What are the key properties of 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene?
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene has a molecular weight of 318.35 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene is sourced from PubChem (CID 13313471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).