1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene

C18H8Cl6O — CID 88833133

IUPAC1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
SMILESC#CC(OC(C#C)c1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H8Cl6O/c1-3-17(9-5-13(21)15(23)7-11(9)19)25-18(4-2)10-6-14(22)16(24)8-12(10)20/h1-2,5-8,17-18H
InChIKeyCSIWSBXNJZXQRW-UHFFFAOYSA-N
MW452.98 g/mol
LogP7.67
Rot. Bonds4

About 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene

1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene (PubChem CID 88833133) has the molecular formula C18H8Cl6O and a molecular weight of 452.98 g/mol. Its IUPAC name is 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
PubChem CID88833133
Molecular FormulaC18H8Cl6O
Molecular Weight452.98 g/mol
Exact Mass449.87
IUPAC Name1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene
SMILESC#CC(OC(C#C)c1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C18H8Cl6O/c1-3-17(9-5-13(21)15(23)7-11(9)19)25-18(4-2)10-6-14(22)16(24)8-12(10)20/h1-2,5-8,17-18H
InChIKeyCSIWSBXNJZXQRW-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The IUPAC name of 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene (CID 88833133) is 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene.
What is the SMILES notation for 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The canonical SMILES for 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene is C#CC(OC(C#C)c1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
The InChIKey is CSIWSBXNJZXQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl6O/c1-3-17(9-5-13(21)15(23)7-11(9)19)25-18(4-2)10-6-14(22)16(24)8-12(10)20/h1-2,5-8,17-18H.
What are the key properties of 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene?
1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene has a molecular weight of 452.98 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-[1-[1-(2,4,5-trichlorophenyl)prop-2-ynoxy]prop-2-ynyl]benzene is sourced from PubChem (CID 88833133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).