4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene

C22H20Cl2O — CID 70541288

IUPAC4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene
SMILESCc1cc(CC#CCCl)ccc1Oc1ccc(CC#CCCl)cc1C
InChIInChI=1S/C22H20Cl2O/c1-17-15-19(7-3-5-13-23)9-11-21(17)25-22-12-10-20(16-18(22)2)8-4-6-14-24/h9-12,15-16H,7-8,13-14H2,1-2H3
InChIKeyVGGYKHKNDKQDTE-UHFFFAOYSA-N
MW371.31 g/mol
LogP5.67
Rot. Bonds4

About 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene

4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene (PubChem CID 70541288) has the molecular formula C22H20Cl2O and a molecular weight of 371.31 g/mol. Its IUPAC name is 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene.

Molecular Properties

Compound Name4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene
PubChem CID70541288
Molecular FormulaC22H20Cl2O
Molecular Weight371.31 g/mol
Exact Mass370.09
IUPAC Name4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene
SMILESCc1cc(CC#CCCl)ccc1Oc1ccc(CC#CCCl)cc1C
InChIInChI=1S/C22H20Cl2O/c1-17-15-19(7-3-5-13-23)9-11-21(17)25-22-12-10-20(16-18(22)2)8-4-6-14-24/h9-12,15-16H,7-8,13-14H2,1-2H3
InChIKeyVGGYKHKNDKQDTE-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 55.67
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

4-(chloromethyl)-1-(2-fluorophenoxy)-2-methylbenzene
CID 63565705
2,4-dibromo-1-[4-(chloromethyl)-2-methylphenoxy]benzene
CID 64720664
1-(4-bromophenoxy)-4-(chloromethyl)-2-methylbenzene
CID 63565881
4-(chloromethyl)-2-methyl-1-[2-(trifluoromethyl)phenoxy]benzene
CID 63567308
[4-(2-chloro-4-methylphenoxy)-3-methylphenyl]methanol
CID 62673606
[4-(4-tert-butyl-2-methylphenoxy)-3-methylphenyl]methanamine
CID 63456904
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
N-[[4-(4-chloro-2-methylphenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552751
[4-(4-bromo-2-chlorophenoxy)-3-methylphenyl]methanol
CID 63540802
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
[3-methyl-4-(2,3,5-trimethylphenoxy)phenyl]methanamine
CID 63457064
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene?
The IUPAC name of 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene (CID 70541288) is 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene.
What is the SMILES notation for 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene?
The canonical SMILES for 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene is Cc1cc(CC#CCCl)ccc1Oc1ccc(CC#CCCl)cc1C.
What is the InChIKey of 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene?
The InChIKey is VGGYKHKNDKQDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O/c1-17-15-19(7-3-5-13-23)9-11-21(17)25-22-12-10-20(16-18(22)2)8-4-6-14-24/h9-12,15-16H,7-8,13-14H2,1-2H3.
What are the key properties of 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene?
4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene has a molecular weight of 371.31 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-2-ynyl)-1-[4-(4-chlorobut-2-ynyl)-2-methylphenoxy]-2-methylbenzene is sourced from PubChem (CID 70541288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).