3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid

C18H13Cl3O4 — CID 75941447

IUPAC3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
SMILESC1=CC(=CC(=C1)OCCC(=O)O)C=CC(=O)C2=C(C(=C(C=C2)Cl)Cl)Cl
InChIInChI=1S/C18H13Cl3O4/c19-14-6-5-13(17(20)18(14)21)15(22)7-4-11-2-1-3-12(10-11)25-9-8-16(23)24/h1-7,10H,8-9H2,(H,23,24)
InChIKeyUPDBBLYAOFPELQ-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.00
Rot. Bonds7

About 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid

3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid (PubChem CID 75941447) has the molecular formula C18H13Cl3O4 and a molecular weight of 399.60 g/mol. Its IUPAC name is 3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
PubChem CID75941447
Molecular FormulaC18H13Cl3O4
Molecular Weight399.60 g/mol
Exact Mass397.99
IUPAC Name3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
SMILESC1=CC(=CC(=C1)OCCC(=O)O)C=CC(=O)C2=C(C(=C(C=C2)Cl)Cl)Cl
InChIInChI=1S/C18H13Cl3O4/c19-14-6-5-13(17(20)18(14)21)15(22)7-4-11-2-1-3-12(10-11)25-9-8-16(23)24/h1-7,10H,8-9H2,(H,23,24)
InChIKeyUPDBBLYAOFPELQ-UHFFFAOYSA-N
XLogP5.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity497

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid (CID 75941447) is 3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid is C1=CC(=CC(=C1)OCCC(=O)O)C=CC(=O)C2=C(C(=C(C=C2)Cl)Cl)Cl.
What is the InChIKey of 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid?
The InChIKey is UPDBBLYAOFPELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3O4/c19-14-6-5-13(17(20)18(14)21)15(22)7-4-11-2-1-3-12(10-11)25-9-8-16(23)24/h1-7,10H,8-9H2,(H,23,24).
What are the key properties of 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid?
3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 399.60 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-Oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 75941447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).