1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol

C16H16Cl4O4 — CID 175162598

IUPAC1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol
SMILESCC(O)(Cl)Oc1ccccc1.OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H7Cl3O2.C8H9ClO2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12;1-8(9,10)11-7-5-3-2-4-6-7/h3-4,12H,1-2H2;2-6,10H,1H3
InChIKeySPJGGUGJHSIPEO-UHFFFAOYSA-N
MW414.11 g/mol
LogP4.99
Rot. Bonds5

About 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol

1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol (PubChem CID 175162598) has the molecular formula C16H16Cl4O4 and a molecular weight of 414.11 g/mol. Its IUPAC name is 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol.

Molecular Properties

Compound Name1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol
PubChem CID175162598
Molecular FormulaC16H16Cl4O4
Molecular Weight414.11 g/mol
Exact Mass411.98
IUPAC Name1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol
SMILESCC(O)(Cl)Oc1ccccc1.OCCOc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C8H7Cl3O2.C8H9ClO2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12;1-8(9,10)11-7-5-3-2-4-6-7/h3-4,12H,1-2H2;2-6,10H,1H3
InChIKeySPJGGUGJHSIPEO-UHFFFAOYSA-N
XLogP4.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.11
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,5-trichlorophenoxy)ethanol
CID 87745106
1-chloro-1-phenoxyethanol
CID 66681023
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
3-[2-(2,4,5-trichlorophenoxy)ethoxy]aniline
CID 43365992
3-methyl-3-phenoxybutan-1-ol
CID 59317089
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
N'-hydroxy-2,2-dimethyl-4-(2,4,5-trichlorophenoxy)butanimidamide
CID 77062598
1,2,4-trichloro-5-undecoxybenzene
CID 518118
6,7-dichloro-1,4,9,10-tetrakis(2-phenoxyethoxy)anthracene
CID 139930261
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
2-[2-[2-(2-hydroxyethoxy)-5-phenylphenyl]sulfanyl-4-phenylphenoxy]ethanol
CID 86027705
2-(benzotriazol-2-yl)-4-chloro-5-(2-hydroxyethoxy)phenol
CID 54109708

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol?
The IUPAC name of 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol (CID 175162598) is 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol.
What is the SMILES notation for 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol?
The canonical SMILES for 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol is CC(O)(Cl)Oc1ccccc1.OCCOc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol?
The InChIKey is SPJGGUGJHSIPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl3O2.C8H9ClO2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12;1-8(9,10)11-7-5-3-2-4-6-7/h3-4,12H,1-2H2;2-6,10H,1H3.
What are the key properties of 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol?
1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol has a molecular weight of 414.11 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-phenoxyethanol;2-(2,4,5-trichlorophenoxy)ethanol is sourced from PubChem (CID 175162598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).