1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

C9H4Cl3IO — CID 3561

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IUPAC1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene
SMILESClc1cc(Cl)c(OCC#CI)cc1Cl
InChIInChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
InChIKeyCTETYYAZBPJBHE-UHFFFAOYSA-N
MW361.39 g/mol
LogP4.42
Rot. Bonds2

About 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene

1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene (PubChem CID 3561) has the molecular formula C9H4Cl3IO and a molecular weight of 361.39 g/mol. Its IUPAC name is 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene
PubChem CID3561
Molecular FormulaC9H4Cl3IO
Molecular Weight361.39 g/mol
Exact Mass359.84
IUPAC Name1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene
SMILESClc1cc(Cl)c(OCC#CI)cc1Cl
InChIInChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2
InChIKeyCTETYYAZBPJBHE-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-Trichlorophenoxyacetic acid butyl ester
CID 7161
(2,4,5-Trichlorophenoxy)acetate
CID 5257909
2,3,5,6-Tetrachloroanisole
CID 40774
2,3,4,6-Tetrachloroanisole
CID 13647
Methyl 2,4,5-trichlorophenoxyacetate
CID 1482
2,4,5-Trichloroanisole
CID 22503
Hexachlorodiphenyloxide
CID 92384
Allyl 2,4-dichlorophenyl ether
CID 228226
Fenteracol
CID 16462
2,3,4,5,6-Pentachlorodiphenyl ether
CID 39169
2,3,4,5-Tetrachloroanisole
CID 13649
2,3,6-Trichloroanisole
CID 39656

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene?
The IUPAC name of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene (CID 3561) is 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene.
What is the SMILES notation for 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene?
The canonical SMILES for 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene is Clc1cc(Cl)c(OCC#CI)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene?
The InChIKey is CTETYYAZBPJBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3IO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,3H2.
What are the key properties of 1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene?
1,2,4-trichloro-5-(3-iodoprop-2-ynoxy)benzene has a molecular weight of 361.39 g/mol, XLogP of 4.42, 2 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-(3-iodoprop-2-ynoxy)benzene is sourced from PubChem (CID 3561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).