2-(2,5-dimethylphenyl)-3-phenylbutanoic acid

C18H20O2 — CID 82140170

IUPAC2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
SMILESCc1ccc(C)c(C(C(=O)O)C(C)c2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-12-9-10-13(2)16(11-12)17(18(19)20)14(3)15-7-5-4-6-8-15/h4-11,14,17H,1-3H3,(H,19,20)
InChIKeyCPQHAABQIRMQOP-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.28
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid

2-(2,5-dimethylphenyl)-3-phenylbutanoic acid (PubChem CID 82140170) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
PubChem CID82140170
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
SMILESCc1ccc(C)c(C(C(=O)O)C(C)c2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-12-9-10-13(2)16(11-12)17(18(19)20)14(3)15-7-5-4-6-8-15/h4-11,14,17H,1-3H3,(H,19,20)
InChIKeyCPQHAABQIRMQOP-UHFFFAOYSA-N
XLogP4.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
1-(2,5-dimethylphenyl)-1-phenylbutan-2-one
CID 79307352
2-(2,5-dimethylphenyl)-3-phenylpropanoic acid
CID 82139245
2-(aminomethyl)-3-(2,5-dimethylphenyl)butanoic acid
CID 69267265
2-[[(2,5-dimethylphenyl)-phenylmethyl]amino]acetic acid
CID 43135171
2-(3-chlorophenyl)-2-(2,5-dimethylphenyl)acetic acid
CID 82023364
N-[1-(2,5-dimethylphenyl)ethyl]-2-phenylbutanamide
CID 17327188
[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate
CID 142400328
3-[[(2,5-dimethylphenyl)-phenylmethyl]amino]propanoic acid
CID 43322308
2-(2-chloro-1-phenylethyl)-1,4-dimethylbenzene
CID 66436960
2-(2,5-dimethylphenyl)-3-oxopropanoic acid
CID 22600118
2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene
CID 79297893

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid (CID 82140170) is 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid is Cc1ccc(C)c(C(C(=O)O)C(C)c2ccccc2)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid?
The InChIKey is CPQHAABQIRMQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-12-9-10-13(2)16(11-12)17(18(19)20)14(3)15-7-5-4-6-8-15/h4-11,14,17H,1-3H3,(H,19,20).
What are the key properties of 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid?
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-3-phenylbutanoic acid is sourced from PubChem (CID 82140170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).