octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate

C17H23Cl3O3 — CID 98474314

IUPACoctyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
SMILESCCCCCCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H23Cl3O3/c1-3-4-5-6-7-8-9-22-17(21)12(2)23-16-11-14(19)13(18)10-15(16)20/h10-12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyOFXFXKNVHYPBEB-LBPRGKRZSA-N
MW381.73 g/mol
LogP6.32
Rot. Bonds10

About octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate

octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate (PubChem CID 98474314) has the molecular formula C17H23Cl3O3 and a molecular weight of 381.73 g/mol. Its IUPAC name is octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Nameoctyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
PubChem CID98474314
Molecular FormulaC17H23Cl3O3
Molecular Weight381.73 g/mol
Exact Mass380.07
IUPAC Nameoctyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
SMILESCCCCCCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H23Cl3O3/c1-3-4-5-6-7-8-9-22-17(21)12(2)23-16-11-14(19)13(18)10-15(16)20/h10-12H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyOFXFXKNVHYPBEB-LBPRGKRZSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.73
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 57376295
(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
CID 138394081
1-O-dodecyl 6-O-(2,4,5-trichlorophenyl) hexanedioate
CID 91713643
heptyl 2-(2,4,5-trichlorophenoxy)acetate
CID 102439223
1-O-pentyl 5-O-(2,4,5-trichlorophenyl) pentanedioate
CID 91708765
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 138394605
2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 76970477
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652

Frequently Asked Questions

What is the IUPAC name of octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate?
The IUPAC name of octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate (CID 98474314) is octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate is CCCCCCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate?
The InChIKey is OFXFXKNVHYPBEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23Cl3O3/c1-3-4-5-6-7-8-9-22-17(21)12(2)23-16-11-14(19)13(18)10-15(16)20/h10-12H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate?
octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate has a molecular weight of 381.73 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 98474314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).