2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid

C25H26O2 — CID 23221685

IUPAC2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid
SMILESCc1cc(C)cc(CC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H26O2/c1-18-14-19(2)16-20(15-18)17-23(24(26)27)25(3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-16,23H,17H2,1-3H3,(H,26,27)
InChIKeyQKLNHELOQRXKQX-UHFFFAOYSA-N
MW358.48 g/mol
LogP5.55
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid

2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid (PubChem CID 23221685) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid
PubChem CID23221685
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Name2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid
SMILESCc1cc(C)cc(CC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C25H26O2/c1-18-14-19(2)16-20(15-18)17-23(24(26)27)25(3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-16,23H,17H2,1-3H3,(H,26,27)
InChIKeyQKLNHELOQRXKQX-UHFFFAOYSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid?
The IUPAC name of 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid (CID 23221685) is 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid is Cc1cc(C)cc(CC(C(=O)O)C(C)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid?
The InChIKey is QKLNHELOQRXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2/c1-18-14-19(2)16-20(15-18)17-23(24(26)27)25(3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-16,23H,17H2,1-3H3,(H,26,27).
What are the key properties of 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid?
2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid has a molecular weight of 358.48 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methyl]-3,3-diphenylbutanoic acid is sourced from PubChem (CID 23221685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).