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

C19H21ClO3 — CID 133245386

IUPAC2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
SMILESCC(C)(C)c1ccccc1OC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H21ClO3/c1-19(2,3)15-6-4-5-7-16(15)23-17(18(21)22)12-13-8-10-14(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyFKAUHAIBWFTMIP-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.71
Rot. Bonds5

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

2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid (PubChem CID 133245386) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
PubChem CID133245386
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid
SMILESCC(C)(C)c1ccccc1OC(Cc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C19H21ClO3/c1-19(2,3)15-6-4-5-7-16(15)23-17(18(21)22)12-13-8-10-14(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,22)
InChIKeyFKAUHAIBWFTMIP-UHFFFAOYSA-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

2-(2-tert-butylphenoxy)-3-(4-iodophenyl)propanoic acid
CID 133221253
(2R)-2-(2-tert-butylphenoxy)-3-(4-butylphenyl)propanoic acid
CID 100548911
2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 133230889
(2R)-2-(2-tert-butylphenoxy)-3-(4-chloro-2-methylphenyl)propanoic acid
CID 100537046
3-(3-bromophenyl)-2-(2-tert-butylphenoxy)propanoic acid
CID 133245408
(2R)-2-(2-tert-butylphenoxy)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 100550726
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
3-(4-bromophenyl)-2-(2-chlorophenoxy)propanoic acid
CID 133245431
2-(4-chlorophenoxy)-3-(4-fluorophenyl)propanoic acid
CID 57400967
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
3-(4-tert-butylphenyl)-2-[2-(trifluoromethyl)phenoxy]propanamide
CID 69342374
(2S)-3-(4-ethylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100530459

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid?
The IUPAC name of 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid (CID 133245386) is 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid is CC(C)(C)c1ccccc1OC(Cc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid?
The InChIKey is FKAUHAIBWFTMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-19(2,3)15-6-4-5-7-16(15)23-17(18(21)22)12-13-8-10-14(20)11-9-13/h4-11,17H,12H2,1-3H3,(H,21,22).
What are the key properties of 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid?
2-(2-tert-butylphenoxy)-3-(4-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 2-(2-tert-butylphenoxy)-3-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 133245386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).