2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene

C22H20Cl2O — CID 70541294

IUPAC2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene
SMILESCCC#Cc1c(Oc2ccc(Cl)c(C)c2C#CCC)ccc(Cl)c1C
InChIInChI=1S/C22H20Cl2O/c1-5-7-9-17-15(3)19(23)11-13-21(17)25-22-14-12-20(24)16(4)18(22)10-8-6-2/h11-14H,5-6H2,1-4H3
InChIKeyOPYADCOKSSFRTR-UHFFFAOYSA-N
MW371.31 g/mol
LogP6.93
Rot. Bonds2

About 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene

2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene (PubChem CID 70541294) has the molecular formula C22H20Cl2O and a molecular weight of 371.31 g/mol. Its IUPAC name is 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene.

Molecular Properties

Compound Name2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene
PubChem CID70541294
Molecular FormulaC22H20Cl2O
Molecular Weight371.31 g/mol
Exact Mass370.09
IUPAC Name2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene
SMILESCCC#Cc1c(Oc2ccc(Cl)c(C)c2C#CCC)ccc(Cl)c1C
InChIInChI=1S/C22H20Cl2O/c1-5-7-9-17-15(3)19(23)11-13-21(17)25-22-14-12-20(24)16(4)18(22)10-8-6-2/h11-14H,5-6H2,1-4H3
InChIKeyOPYADCOKSSFRTR-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene?
The IUPAC name of 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene (CID 70541294) is 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene.
What is the SMILES notation for 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene?
The canonical SMILES for 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene is CCC#Cc1c(Oc2ccc(Cl)c(C)c2C#CCC)ccc(Cl)c1C.
What is the InChIKey of 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene?
The InChIKey is OPYADCOKSSFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2O/c1-5-7-9-17-15(3)19(23)11-13-21(17)25-22-14-12-20(24)16(4)18(22)10-8-6-2/h11-14H,5-6H2,1-4H3.
What are the key properties of 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene?
2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene has a molecular weight of 371.31 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene is sourced from PubChem (CID 70541294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).