prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid

C11H9Cl3O5 — CID 161126130

IUPACprop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid
SMILESC=CC(=O)O.O=C(O)COc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O3.C3H4O2/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13;1-2-3(4)5/h1-2H,3H2,(H,12,13);2H,1H2,(H,4,5)
InChIKeyULOSNBBGRDUKMJ-UHFFFAOYSA-N
MW327.55 g/mol
LogP3.37
Rot. Bonds4

About prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid

prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid (PubChem CID 161126130) has the molecular formula C11H9Cl3O5 and a molecular weight of 327.55 g/mol. Its IUPAC name is prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid.

Molecular Properties

Compound Nameprop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid
PubChem CID161126130
Molecular FormulaC11H9Cl3O5
Molecular Weight327.55 g/mol
Exact Mass325.95
IUPAC Nameprop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid
SMILESC=CC(=O)O.O=C(O)COc1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl3O3.C3H4O2/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13;1-2-3(4)5/h1-2H,3H2,(H,12,13);2H,1H2,(H,4,5)
InChIKeyULOSNBBGRDUKMJ-UHFFFAOYSA-N
XLogP3.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid?
The IUPAC name of prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid (CID 161126130) is prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid.
What is the SMILES notation for prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid?
The canonical SMILES for prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid is C=CC(=O)O.O=C(O)COc1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid?
The InChIKey is ULOSNBBGRDUKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O3.C3H4O2/c9-4-1-2-5(8(11)7(4)10)14-3-6(12)13;1-2-3(4)5/h1-2H,3H2,(H,12,13);2H,1H2,(H,4,5).
What are the key properties of prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid?
prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid has a molecular weight of 327.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoic acid;2-(2,3,4-trichlorophenoxy)acetic acid is sourced from PubChem (CID 161126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).