1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene

C20H14Cl4O — CID 87557848

IUPAC1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene
SMILESC#CC(Cc1c(Cl)cccc1Cl)OC(C#C)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl4O/c1-3-13(11-15-17(21)7-5-8-18(15)22)25-14(4-2)12-16-19(23)9-6-10-20(16)24/h1-2,5-10,13-14H,11-12H2
InChIKeyLQDVREQJABQATQ-UHFFFAOYSA-N
MW412.14 g/mol
LogP6.11
Rot. Bonds6

About 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene

1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene (PubChem CID 87557848) has the molecular formula C20H14Cl4O and a molecular weight of 412.14 g/mol. Its IUPAC name is 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene
PubChem CID87557848
Molecular FormulaC20H14Cl4O
Molecular Weight412.14 g/mol
Exact Mass409.98
IUPAC Name1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene
SMILESC#CC(Cc1c(Cl)cccc1Cl)OC(C#C)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C20H14Cl4O/c1-3-13(11-15-17(21)7-5-8-18(15)22)25-14(4-2)12-16-19(23)9-6-10-20(16)24/h1-2,5-10,13-14H,11-12H2
InChIKeyLQDVREQJABQATQ-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.14
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)but-3-yn-2-ylhydrazine
CID 105209754
2-[(2,6-dichlorophenyl)methyl]propanedioic acid
CID 170895382
1,3-dichloro-2-(3-chloro-2-methylbutyl)benzene
CID 63459849
1-chloro-3-ethynyl-2-(2-methylpropyl)benzene
CID 88810766
2-(2,6-dichlorophenyl)-1-phenylethanamine
CID 55133818
2-amino-3-(2,6-dichlorophenyl)propan-1-ol
CID 18387991
3-(2,6-dichlorophenyl)-1,1-difluoropropan-2-amine
CID 103759791
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399
2-(2,6-dichlorophenyl)-1-nitrosoethanamine
CID 165356359
1-(2,6-dichlorophenyl)pentane-2,3-diol
CID 103454648
1-(2,6-dichlorophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79197311
[1-(2,6-dichlorophenyl)-4-methoxypentan-2-yl]hydrazine
CID 105266951

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene?
The IUPAC name of 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene (CID 87557848) is 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene is C#CC(Cc1c(Cl)cccc1Cl)OC(C#C)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene?
The InChIKey is LQDVREQJABQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4O/c1-3-13(11-15-17(21)7-5-8-18(15)22)25-14(4-2)12-16-19(23)9-6-10-20(16)24/h1-2,5-10,13-14H,11-12H2.
What are the key properties of 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene?
1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene has a molecular weight of 412.14 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[2-[1-(2,6-dichlorophenyl)but-3-yn-2-yloxy]but-3-ynyl]benzene is sourced from PubChem (CID 87557848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).