(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid

C20H23ClO3 — CID 10641354

IUPAC(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid
SMILESCC(C)c1ccc(O[C@](C)(C(=O)O)[C@H](C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClO3/c1-13(2)15-7-11-18(12-8-15)24-20(4,19(22)23)14(3)16-5-9-17(21)10-6-16/h5-14H,1-4H3,(H,22,23)/t14-,20+/m1/s1
InChIKeyXNPGIRCXGHDZNF-VLIAUNLRSA-N
MW346.85 g/mol
LogP5.49
Rot. Bonds6

About (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid

(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid (PubChem CID 10641354) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid
PubChem CID10641354
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid
SMILESCC(C)c1ccc(O[C@](C)(C(=O)O)[C@H](C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H23ClO3/c1-13(2)15-7-11-18(12-8-15)24-20(4,19(22)23)14(3)16-5-9-17(21)10-6-16/h5-14H,1-4H3,(H,22,23)/t14-,20+/m1/s1
InChIKeyXNPGIRCXGHDZNF-VLIAUNLRSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
CID 131878857
CID 131878857
1-(2,3-dimethylbut-3-en-2-yloxy)-4-propan-2-ylbenzene
CID 123728884
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
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
2,3-dimethyl-3-(4-propan-2-ylphenoxy)butan-2-ol
CID 175005292
2-bromo-2-(4-chlorophenoxy)-4-methylhex-5-en-3-one
CID 70467880
2-(4-chlorophenoxy)propanoic acid;2,2-dichloropropanoic acid
CID 67571013
2-(4-propan-2-ylphenoxy)propane-2-thiol
CID 137410677
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid (CID 10641354) is (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid is CC(C)c1ccc(O[C@](C)(C(=O)O)[C@H](C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid?
The InChIKey is XNPGIRCXGHDZNF-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-13(2)15-7-11-18(12-8-15)24-20(4,19(22)23)14(3)16-5-9-17(21)10-6-16/h5-14H,1-4H3,(H,22,23)/t14-,20+/m1/s1.
What are the key properties of (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid?
(2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid has a molecular weight of 346.85 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 10641354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).