2-[(2,4,5-trichlorophenoxy)methyl]oxolane

C11H11Cl3O2 — CID 112779327

IUPAC2-[(2,4,5-trichlorophenoxy)methyl]oxolane
SMILESClc1cc(Cl)c(OCC2CCCO2)cc1Cl
InChIInChI=1S/C11H11Cl3O2/c12-8-4-10(14)11(5-9(8)13)16-6-7-2-1-3-15-7/h4-5,7H,1-3,6H2
InChIKeyKRJZRBWXFQOJOV-UHFFFAOYSA-N
MW281.57 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2,4,5-trichlorophenoxy)methyl]oxolane

2-[(2,4,5-trichlorophenoxy)methyl]oxolane (PubChem CID 112779327) has the molecular formula C11H11Cl3O2 and a molecular weight of 281.57 g/mol. Its IUPAC name is 2-[(2,4,5-trichlorophenoxy)methyl]oxolane.

Molecular Properties

Compound Name2-[(2,4,5-trichlorophenoxy)methyl]oxolane
PubChem CID112779327
Molecular FormulaC11H11Cl3O2
Molecular Weight281.57 g/mol
Exact Mass279.98
IUPAC Name2-[(2,4,5-trichlorophenoxy)methyl]oxolane
SMILESClc1cc(Cl)c(OCC2CCCO2)cc1Cl
InChIInChI=1S/C11H11Cl3O2/c12-8-4-10(14)11(5-9(8)13)16-6-7-2-1-3-15-7/h4-5,7H,1-3,6H2
InChIKeyKRJZRBWXFQOJOV-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-6-(oxolan-2-ylmethoxy)-1,2-benzoxazol-3-yl]ethanol
CID 82027276
6-chloro-4-oxo-7-(oxolan-2-ylmethoxy)chromene-3-carbaldehyde
CID 82027210
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
(1S)-1-[3-chloro-4-(oxan-2-ylmethoxy)phenyl]ethanol
CID 113389965
2,4,5-trichloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]aniline
CID 46736222
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
2-[(2-bromo-4-methoxyphenoxy)methyl]oxolane
CID 104705218
5-[(2,4,5-trichlorophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299393
4-(oxolan-2-ylmethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17222277
1-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60907979
3-chloro-2-(oxolan-2-ylmethoxy)aniline
CID 43187374

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,5-trichlorophenoxy)methyl]oxolane?
The IUPAC name of 2-[(2,4,5-trichlorophenoxy)methyl]oxolane (CID 112779327) is 2-[(2,4,5-trichlorophenoxy)methyl]oxolane.
What is the SMILES notation for 2-[(2,4,5-trichlorophenoxy)methyl]oxolane?
The canonical SMILES for 2-[(2,4,5-trichlorophenoxy)methyl]oxolane is Clc1cc(Cl)c(OCC2CCCO2)cc1Cl.
What is the InChIKey of 2-[(2,4,5-trichlorophenoxy)methyl]oxolane?
The InChIKey is KRJZRBWXFQOJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O2/c12-8-4-10(14)11(5-9(8)13)16-6-7-2-1-3-15-7/h4-5,7H,1-3,6H2.
What are the key properties of 2-[(2,4,5-trichlorophenoxy)methyl]oxolane?
2-[(2,4,5-trichlorophenoxy)methyl]oxolane has a molecular weight of 281.57 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,5-trichlorophenoxy)methyl]oxolane is sourced from PubChem (CID 112779327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).