4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid

C20H22O4 — CID 82140106

IUPAC4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H22O4/c1-20(2,3)16-10-4-13(5-11-16)12-17(19(23)24)14-6-8-15(9-7-14)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXPKOHFLQBXUNFU-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.09
Rot. Bonds5

About 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid

4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid (PubChem CID 82140106) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
PubChem CID82140106
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H22O4/c1-20(2,3)16-10-4-13(5-11-16)12-17(19(23)24)14-6-8-15(9-7-14)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyXPKOHFLQBXUNFU-UHFFFAOYSA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-(4-tert-butylphenyl)-3-(4-propoxyphenyl)propanoic acid
CID 67490583
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)propanoic acid
CID 82140112
4-[2-carboxy-2-(4-methoxy-3-methylphenyl)ethyl]benzoic acid
CID 83955750
2-(4-tert-butylphenyl)-3-[3-(dimethylamino)phenyl]propanoic acid
CID 82141169
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
3-(4-tert-butylphenyl)-2-(4-fluorophenyl)propanamide
CID 68577173
1-(4-tert-butylphenyl)-2-(4-fluorophenyl)-3-(4-pentan-3-ylphenyl)propan-1-one
CID 143696076

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid?
The IUPAC name of 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid (CID 82140106) is 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid is CC(C)(C)c1ccc(CC(C(=O)O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid?
The InChIKey is XPKOHFLQBXUNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-20(2,3)16-10-4-13(5-11-16)12-17(19(23)24)14-6-8-15(9-7-14)18(21)22/h4-11,17H,12H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid?
4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-tert-butylphenyl)-1-carboxyethyl]benzoic acid is sourced from PubChem (CID 82140106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).