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
SMILESO=C(O)CCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2Cl)c1
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
MW399.66 g/mol
LogP5.40
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 399.66 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 Weight399.66 g/mol
Exact Mass397.99
IUPAC Name3-[3-[3-oxo-3-(2,3,4-trichlorophenyl)prop-1-enyl]phenoxy]propanoic acid
SMILESO=C(O)CCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2Cl)c1
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
XLogP5.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
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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Related Compounds

(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52794052
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
(E)-3-(4-methoxy-3-propoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948045
CID 131885829
CID 131885829
(E)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71454949
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 7948022
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 77042119
(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19569184
(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52683130

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 O=C(O)CCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2Cl)c1.
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 399.66 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 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).