4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid

C19H18BrClO4 — CID 20538625

IUPAC4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(=O)C(Br)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18BrClO4/c1-19(2,18(23)24)16(22)17(20)25-15-9-5-13(6-10-15)11-12-3-7-14(21)8-4-12/h3-10,17H,11H2,1-2H3,(H,23,24)
InChIKeyYMVMSPOJDMZPJD-UHFFFAOYSA-N
MW425.71 g/mol
LogP4.71
Rot. Bonds7

About 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid

4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid (PubChem CID 20538625) has the molecular formula C19H18BrClO4 and a molecular weight of 425.71 g/mol. Its IUPAC name is 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid.

Molecular Properties

Compound Name4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid
PubChem CID20538625
Molecular FormulaC19H18BrClO4
Molecular Weight425.71 g/mol
Exact Mass424.01
IUPAC Name4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid
SMILESCC(C)(C(=O)O)C(=O)C(Br)Oc1ccc(Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18BrClO4/c1-19(2,18(23)24)16(22)17(20)25-15-9-5-13(6-10-15)11-12-3-7-14(21)8-4-12/h3-10,17H,11H2,1-2H3,(H,23,24)
InChIKeyYMVMSPOJDMZPJD-UHFFFAOYSA-N
XLogP4.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid?
The IUPAC name of 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid (CID 20538625) is 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid.
What is the SMILES notation for 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid?
The canonical SMILES for 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid is CC(C)(C(=O)O)C(=O)C(Br)Oc1ccc(Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid?
The InChIKey is YMVMSPOJDMZPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClO4/c1-19(2,18(23)24)16(22)17(20)25-15-9-5-13(6-10-15)11-12-3-7-14(21)8-4-12/h3-10,17H,11H2,1-2H3,(H,23,24).
What are the key properties of 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid?
4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid has a molecular weight of 425.71 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-[4-[(4-chlorophenyl)methyl]phenoxy]-2,2-dimethyl-3-oxobutanoic acid is sourced from PubChem (CID 20538625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).