4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid

C20H21ClO4 — CID 146593972

IUPAC4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21ClO4/c1-20(2,19(23)24)11-12-25-17-9-5-15(6-10-17)18(22)13-14-3-7-16(21)8-4-14/h3-10H,11-13H2,1-2H3,(H,23,24)
InChIKeyLOZAJXOLZCWRFQ-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.65
Rot. Bonds8

About 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid

4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 146593972) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
PubChem CID146593972
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCOc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C20H21ClO4/c1-20(2,19(23)24)11-12-25-17-9-5-15(6-10-17)18(22)13-14-3-7-16(21)8-4-14/h3-10H,11-13H2,1-2H3,(H,23,24)
InChIKeyLOZAJXOLZCWRFQ-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(4-chlorophenyl)acetyl]phenoxy]propanoic acid
CID 146594189
2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
CID 146594284
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid (CID 146593972) is 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid is CC(C)(CCOc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is LOZAJXOLZCWRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-20(2,19(23)24)11-12-25-17-9-5-15(6-10-17)18(22)13-14-3-7-16(21)8-4-14/h3-10H,11-13H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid?
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 360.84 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 146593972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).