3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid

C17H17ClO3 — CID 63074496

IUPAC3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid
SMILESCc1cc(OCC(C(=O)O)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C17H17ClO3/c1-11-8-14(9-12(2)16(11)18)21-10-15(17(19)20)13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H,19,20)
InChIKeyAAMVADUCQLVHLY-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.20
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid

3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid (PubChem CID 63074496) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid
PubChem CID63074496
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid
SMILESCc1cc(OCC(C(=O)O)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C17H17ClO3/c1-11-8-14(9-12(2)16(11)18)21-10-15(17(19)20)13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H,19,20)
InChIKeyAAMVADUCQLVHLY-UHFFFAOYSA-N
XLogP4.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-methyl-3-pyridinyl)oxy]-2-phenylpropanoic acid
CID 55182246
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
3-(3-chlorophenoxy)-2-(3-hydroxyphenyl)propanoic acid
CID 117243432
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-phenylpropyl)acetamide
CID 133164501
1-(3-aminophenyl)-2-(4-chloro-3,5-dimethylphenoxy)ethanol
CID 62267931
3-(4-chlorophenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243488
2-(3-chlorophenyl)-3-(3-methoxyphenoxy)propanoic acid
CID 117243423
3-(3-methoxyphenoxy)-2-(4-methylphenyl)propanoic acid
CID 117245230
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
CID 104708587
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid?
The IUPAC name of 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid (CID 63074496) is 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid is Cc1cc(OCC(C(=O)O)c2ccccc2)cc(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid?
The InChIKey is AAMVADUCQLVHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-8-14(9-12(2)16(11)18)21-10-15(17(19)20)13-6-4-3-5-7-13/h3-9,15H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid?
3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid has a molecular weight of 304.77 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylphenoxy)-2-phenylpropanoic acid is sourced from PubChem (CID 63074496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).