3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid

C19H22O3 — CID 18624156

IUPAC3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(CC(C)(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C19H22O3/c1-19(14-18(20)21,12-15-6-4-3-5-7-15)13-16-8-10-17(22-2)11-9-16/h3-11H,12-14H2,1-2H3,(H,20,21)
InChIKeyNMZPABLXAUWGLQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.96
Rot. Bonds7

About 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid

3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid (PubChem CID 18624156) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
PubChem CID18624156
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
SMILESCOc1ccc(CC(C)(CC(=O)O)Cc2ccccc2)cc1
InChIInChI=1S/C19H22O3/c1-19(14-18(20)21,12-15-6-4-3-5-7-15)13-16-8-10-17(22-2)11-9-16/h3-11H,12-14H2,1-2H3,(H,20,21)
InChIKeyNMZPABLXAUWGLQ-UHFFFAOYSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]benzamide
CID 2270387
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(aminomethyl)-3-methyl-5-phenylpentanoic acid
CID 66097262
[4-[2-(4-methoxyphenyl)-1-phenylpropan-2-yl]phenyl] acetate
CID 170110421
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid (CID 18624156) is 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid is COc1ccc(CC(C)(CC(=O)O)Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid?
The InChIKey is NMZPABLXAUWGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(14-18(20)21,12-15-6-4-3-5-7-15)13-16-8-10-17(22-2)11-9-16/h3-11H,12-14H2,1-2H3,(H,20,21).
What are the key properties of 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid?
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 18624156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).