3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid

C20H23ClO3 — CID 112721022

IUPAC3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid
SMILESCOc1ccc(Cl)cc1C(Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23ClO3/c1-20(2,3)14-7-5-13(6-8-14)11-17(19(22)23)16-12-15(21)9-10-18(16)24-4/h5-10,12,17H,11H2,1-4H3,(H,22,23)
InChIKeyITSAKZQWAMFUPA-UHFFFAOYSA-N
MW346.85 g/mol
LogP5.06
Rot. Bonds5

About 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid

3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid (PubChem CID 112721022) has the molecular formula C20H23ClO3 and a molecular weight of 346.85 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid
PubChem CID112721022
Molecular FormulaC20H23ClO3
Molecular Weight346.85 g/mol
Exact Mass346.13
IUPAC Name3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid
SMILESCOc1ccc(Cl)cc1C(Cc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C20H23ClO3/c1-20(2,3)14-7-5-13(6-8-14)11-17(19(22)23)16-12-15(21)9-10-18(16)24-4/h5-10,12,17H,11H2,1-4H3,(H,22,23)
InChIKeyITSAKZQWAMFUPA-UHFFFAOYSA-N
XLogP5.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.85
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 83950557
3-(4-tert-butylphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 82095196
2-(5-chloro-2-methoxyphenyl)-3-(3-ethoxyphenyl)propanoic acid
CID 83954789
2-(5-chloro-2-methoxyphenyl)-4-methylpentanoic acid
CID 82089067
2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)propanoic acid
CID 82139353
1-(5-chloro-2-methoxyphenyl)-2-(4-iodophenyl)ethanol
CID 115802739
2-chloro-2-(5-chloro-2-methoxyphenyl)acetamide
CID 138607352
2-(2-methoxyphenyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 83953446
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546
(2S)-2-(4-tert-butylphenoxy)-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 100547766
2-(4-bromophenyl)-1-(5-chloro-2-methoxyphenyl)ethanol
CID 62790115

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid (CID 112721022) is 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid is COc1ccc(Cl)cc1C(Cc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid?
The InChIKey is ITSAKZQWAMFUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO3/c1-20(2,3)14-7-5-13(6-8-14)11-17(19(22)23)16-12-15(21)9-10-18(16)24-4/h5-10,12,17H,11H2,1-4H3,(H,22,23).
What are the key properties of 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid?
3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid has a molecular weight of 346.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-(5-chloro-2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 112721022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).