3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid

C18H20O2 — CID 82092592

IUPAC3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
SMILESCc1cc(C)cc(-c2ccc(C(C)CC(=O)O)cc2)c1
InChIInChI=1S/C18H20O2/c1-12-8-13(2)10-17(9-12)16-6-4-15(5-7-16)14(3)11-18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyZGWISIMDFLKRNE-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.55
Rot. Bonds4

About 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid

3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid (PubChem CID 82092592) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
PubChem CID82092592
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
SMILESCc1cc(C)cc(-c2ccc(C(C)CC(=O)O)cc2)c1
InChIInChI=1S/C18H20O2/c1-12-8-13(2)10-17(9-12)16-6-4-15(5-7-16)14(3)11-18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyZGWISIMDFLKRNE-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543013
3-[3-(3-methylphenyl)phenyl]butanoic acid
CID 82543319
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
1,3-dimethyl-5-(4-propan-2-ylphenyl)benzene
CID 123198659
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
2-[4-(3,5-dimethylphenyl)phenoxy]acetic acid
CID 66680223
3-[4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenyl]butanoic acid
CID 104501883

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid?
The IUPAC name of 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid (CID 82092592) is 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid is Cc1cc(C)cc(-c2ccc(C(C)CC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid?
The InChIKey is ZGWISIMDFLKRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-12-8-13(2)10-17(9-12)16-6-4-15(5-7-16)14(3)11-18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid?
3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid has a molecular weight of 268.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid is sourced from PubChem (CID 82092592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).