(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid

C19H21ClO3 — CID 100533221

IUPAC(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(O[C@@H](Cc2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C19H21ClO3/c1-19(2,3)14-8-10-15(11-9-14)23-17(18(21)22)12-13-6-4-5-7-16(13)20/h4-11,17H,12H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyNUCOUCULFTUZJR-KRWDZBQOSA-N
MW332.83 g/mol
LogP4.71
Rot. Bonds5

About (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid

(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid (PubChem CID 100533221) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
PubChem CID100533221
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
SMILESCC(C)(C)c1ccc(O[C@@H](Cc2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C19H21ClO3/c1-19(2,3)14-8-10-15(11-9-14)23-17(18(21)22)12-13-6-4-5-7-16(13)20/h4-11,17H,12H2,1-3H3,(H,21,22)/t17-/m0/s1
InChIKeyNUCOUCULFTUZJR-KRWDZBQOSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid
CID 100533231
(2S)-3-(2-chlorophenyl)-2-phenoxypropanoic acid
CID 99646181
(2R)-2-(4-tert-butylphenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529756
(2R)-2-(4-tert-butylphenoxy)-3-(5-chloro-2-phenoxyphenyl)propanoic acid
CID 100550157
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
2-(4-tert-butylphenoxy)-3-(3,5-dichlorophenyl)propanoic acid
CID 133245667
3-(3-chloro-2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245475
(2R)-3-(3-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100536256
(2S)-2-(4-tert-butylphenoxy)-3-(2,5-dimethoxyphenyl)propanoic acid
CID 100545980
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
3-(2,4-dichlorophenyl)-2-phenoxypropanoic acid
CID 133245608

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid (CID 100533221) is (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid is CC(C)(C)c1ccc(O[C@@H](Cc2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid?
The InChIKey is NUCOUCULFTUZJR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-19(2,3)14-8-10-15(11-9-14)23-17(18(21)22)12-13-6-4-5-7-16(13)20/h4-11,17H,12H2,1-3H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid?
(2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid has a molecular weight of 332.83 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-3-(2-chlorophenyl)propanoic acid is sourced from PubChem (CID 100533221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).