2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid

C20H23ClO3 — CID 10760041

IUPAC2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
SMILESCCC(Cc1ccc(Cl)cc1)(Oc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23ClO3/c1-4-20(19(22)23,13-15-5-9-17(21)10-6-15)24-18-11-7-16(8-12-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,23)
InChIKeySURINXVIHYGSRK-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.32
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid

2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid (PubChem CID 10760041) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
PubChem CID10760041
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
SMILESCCC(Cc1ccc(Cl)cc1)(Oc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23ClO3/c1-4-20(19(22)23,13-15-5-9-17(21)10-6-15)24-18-11-7-16(8-12-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,23)
InChIKeySURINXVIHYGSRK-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
CID 70081540
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10641354
3-[4-(2-aminoethoxy)phenyl]-2-methyl-2-(4-propan-2-ylphenoxy)propanoic acid
CID 18626041
2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
CID 70574673
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958
(2S)-2-amino-2-[(4-chlorophenyl)methyl]butanoic acid
CID 70178443
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251
ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
CID 125467568
propan-2-yl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
CID 3054658

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid (CID 10760041) is 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid is CCC(Cc1ccc(Cl)cc1)(Oc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid?
The InChIKey is SURINXVIHYGSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-4-20(19(22)23,13-15-5-9-17(21)10-6-15)24-18-11-7-16(8-12-18)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,23).
What are the key properties of 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid?
2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid has a molecular weight of 346.85 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 10760041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).