4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid

C11H9Cl3O3 — CID 18362146

IUPAC4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
SMILESC=C(C(=O)O)C(Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O3/c1-7(10(15)16)9(11(12,13)14)17-8-5-3-2-4-6-8/h2-6,9H,1H2,(H,15,16)
InChIKeyZRCRWXKJQBCSLW-UHFFFAOYSA-N
MW295.55 g/mol
LogP3.44
Rot. Bonds4

About 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid

4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid (PubChem CID 18362146) has the molecular formula C11H9Cl3O3 and a molecular weight of 295.55 g/mol. Its IUPAC name is 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid.

Molecular Properties

Compound Name4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
PubChem CID18362146
Molecular FormulaC11H9Cl3O3
Molecular Weight295.55 g/mol
Exact Mass293.96
IUPAC Name4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid
SMILESC=C(C(=O)O)C(Oc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl3O3/c1-7(10(15)16)9(11(12,13)14)17-8-5-3-2-4-6-8/h2-6,9H,1H2,(H,15,16)
InChIKeyZRCRWXKJQBCSLW-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-3-phenoxybutanoic acid
CID 21464511
diphenoxymethyl 2,2,2-trichloroacetate
CID 66798229
1,3-bis(2,2,2-trichloro-1-phenoxyethyl)urea
CID 2834303
2-methylidene-4,4-diphenoxybutanoic acid
CID 90113490
2-methylprop-2-enoic acid;1-phenoxyethanol
CID 67581727
methyl 3,3,3-trifluoro-2-phenoxypropanoate
CID 121000183
3,3-dichloro-4-oxo-2-phenoxy-4-propoxybutanoic acid
CID 70292120
2-methylidene-4-phenoxy-4-phenylbutanoic acid
CID 126685900
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
3-chloro-3-phenoxypropanoic acid
CID 91230963
1-chloro-1-phenoxybutane-2,3-dione
CID 87706379
1-phenoxyethoxycarbonyloxy 1-phenoxyethyl carbonate
CID 88732415

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid?
The IUPAC name of 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid (CID 18362146) is 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid.
What is the SMILES notation for 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid?
The canonical SMILES for 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid is C=C(C(=O)O)C(Oc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid?
The InChIKey is ZRCRWXKJQBCSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O3/c1-7(10(15)16)9(11(12,13)14)17-8-5-3-2-4-6-8/h2-6,9H,1H2,(H,15,16).
What are the key properties of 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid?
4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid has a molecular weight of 295.55 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-2-methylidene-3-phenoxybutanoic acid is sourced from PubChem (CID 18362146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).