1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene

C22H20Cl2O — CID 70541289

IUPAC1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene
SMILESClCC#CCCc1ccc(Oc2ccc(CCC#CCCl)cc2)cc1
InChIInChI=1S/C22H20Cl2O/c23-17-5-1-3-7-19-9-13-21(14-10-19)25-22-15-11-20(12-16-22)8-4-2-6-18-24/h9-16H,3-4,7-8,17-18H2
InChIKeyOCLDGOJDHOYHJN-UHFFFAOYSA-N
MW371.31 g/mol
LogP5.83
Rot. Bonds6

About 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene

1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene (PubChem CID 70541289) has the molecular formula C22H20Cl2O and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene
PubChem CID70541289
Molecular FormulaC22H20Cl2O
Molecular Weight371.31 g/mol
Exact Mass370.09
IUPAC Name1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene
SMILESClCC#CCCc1ccc(Oc2ccc(CCC#CCCl)cc2)cc1
InChIInChI=1S/C22H20Cl2O/c23-17-5-1-3-7-19-9-13-21(14-10-19)25-22-15-11-20(12-16-22)8-4-2-6-18-24/h9-16H,3-4,7-8,17-18H2
InChIKeyOCLDGOJDHOYHJN-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hex-3-ynyl-4-phenoxybenzene
CID 83938993
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735
4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene
CID 70541288
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
4-(4-propylphenoxy)benzonitrile
CID 20986267
2-[4-(4-methylsulfanylphenoxy)phenyl]ethanamine
CID 63801985
2-[4-(4-methylphenoxy)phenyl]ethanamine
CID 20985599
1-phenoxy-4-[2-(4-phenoxyphenoxy)ethyl]benzene
CID 130400104
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1,2-dichloro-4-[4-(chloromethyl)phenoxy]benzene
CID 63568031
3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanenitrile
CID 23082906

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene?
The IUPAC name of 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene (CID 70541289) is 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene.
What is the SMILES notation for 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene?
The canonical SMILES for 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene is ClCC#CCCc1ccc(Oc2ccc(CCC#CCCl)cc2)cc1.
What is the InChIKey of 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene?
The InChIKey is OCLDGOJDHOYHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O/c23-17-5-1-3-7-19-9-13-21(14-10-19)25-22-15-11-20(12-16-22)8-4-2-6-18-24/h9-16H,3-4,7-8,17-18H2.
What are the key properties of 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene?
1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene has a molecular weight of 371.31 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropent-3-ynyl)-4-[4-(5-chloropent-3-ynyl)phenoxy]benzene is sourced from PubChem (CID 70541289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).