3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid

C13H14Cl2O5 — CID 70292120

IUPAC3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid
SMILESCCCOC(=O)C(Cl)(Cl)C(Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H14Cl2O5/c1-2-8-19-12(18)13(14,15)10(11(16)17)20-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,16,17)
InChIKeyMOFXVNSPOZKKKU-UHFFFAOYSA-N
MW321.16 g/mol
LogP2.65
Rot. Bonds7

About 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid

3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid (PubChem CID 70292120) has the molecular formula C13H14Cl2O5 and a molecular weight of 321.16 g/mol. Its IUPAC name is 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid.

Molecular Properties

Compound Name3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid
PubChem CID70292120
Molecular FormulaC13H14Cl2O5
Molecular Weight321.16 g/mol
Exact Mass320.02
IUPAC Name3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid
SMILESCCCOC(=O)C(Cl)(Cl)C(Oc1ccccc1)C(=O)O
InChIInChI=1S/C13H14Cl2O5/c1-2-8-19-12(18)13(14,15)10(11(16)17)20-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,16,17)
InChIKeyMOFXVNSPOZKKKU-UHFFFAOYSA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
propyl 2-methoxy-2-phenoxyacetate
CID 139936534
dipropyl 2-phenoxybutanedioate
CID 139989420
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
2-phenoxycarbonylpentanoic acid
CID 54073131
4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
CID 18362146
propyl 3-phenoxypropanoate
CID 43389568
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]heptanamide
CID 7038293
N-(2,2,2-trichloro-1-phenoxyethyl)octanamide
CID 3118267
triphenyl(propoxycarbonyl)phosphanium
CID 155678624
dipropyl 2-(3-methylbutyl)-2-phenylpropanedioate
CID 118088374

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid?
The IUPAC name of 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid (CID 70292120) is 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid.
What is the SMILES notation for 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid?
The canonical SMILES for 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid is CCCOC(=O)C(Cl)(Cl)C(Oc1ccccc1)C(=O)O.
What is the InChIKey of 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid?
The InChIKey is MOFXVNSPOZKKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O5/c1-2-8-19-12(18)13(14,15)10(11(16)17)20-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,16,17).
What are the key properties of 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid?
3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid has a molecular weight of 321.16 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid is sourced from PubChem (CID 70292120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).