3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid

C17H17ClO3 — CID 133245536

IUPAC3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(OC(Cc2ccc(C)c(Cl)c2)C(=O)O)c1
InChIInChI=1S/C17H17ClO3/c1-11-4-3-5-14(8-11)21-16(17(19)20)10-13-7-6-12(2)15(18)9-13/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyVABCZANCEAFXGT-UHFFFAOYSA-N
MW304.77 g/mol
LogP4.03
Rot. Bonds5

About 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid

3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid (PubChem CID 133245536) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
PubChem CID133245536
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid
SMILESCc1cccc(OC(Cc2ccc(C)c(Cl)c2)C(=O)O)c1
InChIInChI=1S/C17H17ClO3/c1-11-4-3-5-14(8-11)21-16(17(19)20)10-13-7-6-12(2)15(18)9-13/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyVABCZANCEAFXGT-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-methylphenyl)-2-phenoxypropanoic acid
CID 133245547
3-(3-chloro-4-methoxyphenyl)-2-(3-methylphenoxy)propanoic acid
CID 133241237
(2R)-3-(3,5-dichlorophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100540560
(2R)-2-(4-chloro-3-methylphenoxy)-3-(3-methylphenyl)propanoic acid
CID 100525071
3-(3-chloro-4-methylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245535
(2S)-2-(3-chlorophenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528397
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
(2R)-3-(5-chloro-2-methylphenyl)-2-(3-methylphenoxy)propanoic acid
CID 100537567
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2R)-2-(3-methylphenoxy)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 100541174
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid (CID 133245536) is 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid is Cc1cccc(OC(Cc2ccc(C)c(Cl)c2)C(=O)O)c1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid?
The InChIKey is VABCZANCEAFXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-11-4-3-5-14(8-11)21-16(17(19)20)10-13-7-6-12(2)15(18)9-13/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid?
3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid has a molecular weight of 304.77 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-2-(3-methylphenoxy)propanoic acid is sourced from PubChem (CID 133245536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).