2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid

C18H20O3 — CID 105344783

IUPAC2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
SMILESCc1ccc(OCc2ccc(C(C)C(=O)O)cc2)c(C)c1
InChIInChI=1S/C18H20O3/c1-12-4-9-17(13(2)10-12)21-11-15-5-7-16(8-6-15)14(3)18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyXTFAJKHISXNTAV-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.07
Rot. Bonds5

About 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid

2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid (PubChem CID 105344783) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
PubChem CID105344783
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid
SMILESCc1ccc(OCc2ccc(C(C)C(=O)O)cc2)c(C)c1
InChIInChI=1S/C18H20O3/c1-12-4-9-17(13(2)10-12)21-11-15-5-7-16(8-6-15)14(3)18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyXTFAJKHISXNTAV-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2,4-dimethylphenoxy)phenyl]propanoic acid
CID 82305907
4-[(2,4-dimethylphenoxy)methyl]benzoate
CID 7017094
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 82089007
2-[4-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]propanoic acid
CID 105345085
(2,4-dimethylphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 4073405
(2R)-2-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]propanoic acid
CID 119244528
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
2-[4-[(3-iodophenoxy)methyl]phenyl]propanoic acid
CID 105344905
2-[4-(ethoxymethyl)phenyl]propanoic acid
CID 83883711
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
1-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]ethanol
CID 82090144
[4-[(2-methyl-4-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 169301996

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid (CID 105344783) is 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid is Cc1ccc(OCc2ccc(C(C)C(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid?
The InChIKey is XTFAJKHISXNTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-4-9-17(13(2)10-12)21-11-15-5-7-16(8-6-15)14(3)18(19)20/h4-10,14H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid?
2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethylphenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 105344783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).