1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate

C16H21Cl3O4 — CID 57376295

IUPAC1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCCCCOC(CC)OC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3O4/c1-4-6-7-21-15(5-2)23-16(20)10(3)22-14-9-12(18)11(17)8-13(14)19/h8-10,15H,4-7H2,1-3H3
InChIKeyXBDDJOFNRDPALB-UHFFFAOYSA-N
MW383.70 g/mol
LogP5.51
Rot. Bonds9

About 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate

1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate (PubChem CID 57376295) has the molecular formula C16H21Cl3O4 and a molecular weight of 383.70 g/mol. Its IUPAC name is 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate.

Molecular Properties

Compound Name1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate
PubChem CID57376295
Molecular FormulaC16H21Cl3O4
Molecular Weight383.70 g/mol
Exact Mass382.05
IUPAC Name1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate
SMILESCCCCOC(CC)OC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H21Cl3O4/c1-4-6-7-21-15(5-2)23-16(20)10(3)22-14-9-12(18)11(17)8-13(14)19/h8-10,15H,4-7H2,1-3H3
InChIKeyXBDDJOFNRDPALB-UHFFFAOYSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.70
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

octyl (2S)-2-(2,4,5-trichlorophenoxy)propanoate
CID 98474314
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
1-butoxypropyl methyl carbonate
CID 87247964
2-(2-methylpropoxy)propyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 138394605
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
(Z)-octadec-9-en-1-amine;2-(2,4,5-trichlorophenoxy)propanoic acid
CID 138394081
2-butoxyethyl (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 76970477
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
1-butan-2-yloxy-2,4,5-trichlorobenzene
CID 518247

Frequently Asked Questions

What is the IUPAC name of 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate?
The IUPAC name of 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate (CID 57376295) is 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate.
What is the SMILES notation for 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate?
The canonical SMILES for 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate is CCCCOC(CC)OC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate?
The InChIKey is XBDDJOFNRDPALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3O4/c1-4-6-7-21-15(5-2)23-16(20)10(3)22-14-9-12(18)11(17)8-13(14)19/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate?
1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate has a molecular weight of 383.70 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxypropyl 2-(2,4,5-trichlorophenoxy)propanoate is sourced from PubChem (CID 57376295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).