3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid

C21H26O3 — CID 10936298

IUPAC3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H26O3/c1-13(2)18-11-17(5-7-20(18)22)12-19-14(3)9-16(10-15(19)4)6-8-21(23)24/h5,7,9-11,13,22H,6,8,12H2,1-4H3,(H,23,24)
InChIKeyATPKCBHYEIYBSL-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.74
Rot. Bonds6

About 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid

3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid (PubChem CID 10936298) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid
PubChem CID10936298
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C21H26O3/c1-13(2)18-11-17(5-7-20(18)22)12-19-14(3)9-16(10-15(19)4)6-8-21(23)24/h5,7,9-11,13,22H,6,8,12H2,1-4H3,(H,23,24)
InChIKeyATPKCBHYEIYBSL-UHFFFAOYSA-N
XLogP4.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid (CID 10936298) is 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid is Cc1cc(CCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid?
The InChIKey is ATPKCBHYEIYBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-13(2)18-11-17(5-7-20(18)22)12-19-14(3)9-16(10-15(19)4)6-8-21(23)24/h5,7,9-11,13,22H,6,8,12H2,1-4H3,(H,23,24).
What are the key properties of 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid?
3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid has a molecular weight of 326.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]propanoic acid is sourced from PubChem (CID 10936298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).