2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid

C22H20O3 — CID 71544681

IUPAC2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
SMILESCc1cccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C22H20O3/c1-16-6-5-9-19(14-16)18-10-12-20(13-11-18)25-21(22(23)24)15-17-7-3-2-4-8-17/h2-14,21H,15H2,1H3,(H,23,24)
InChIKeyHAVTVADZZNLNFN-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.74
Rot. Bonds6

About 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid

2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid (PubChem CID 71544681) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
PubChem CID71544681
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid
SMILESCc1cccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C22H20O3/c1-16-6-5-9-19(14-16)18-10-12-20(13-11-18)25-21(22(23)24)15-17-7-3-2-4-8-17/h2-14,21H,15H2,1H3,(H,23,24)
InChIKeyHAVTVADZZNLNFN-UHFFFAOYSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(3-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100525101
(2S)-3-(3-methylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100525262
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411
3-(3-bromophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133245412
(2R)-3-(4-chlorophenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100534298
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
2-(3-methoxyphenoxy)-3-(3-methylphenyl)propanoic acid
CID 133148719
(2R)-2-(4-chloro-3-methylphenoxy)-3-(3-methylphenyl)propanoic acid
CID 100525071
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid (CID 71544681) is 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid is Cc1cccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid?
The InChIKey is HAVTVADZZNLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-16-6-5-9-19(14-16)18-10-12-20(13-11-18)25-21(22(23)24)15-17-7-3-2-4-8-17/h2-14,21H,15H2,1H3,(H,23,24).
What are the key properties of 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid?
2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid has a molecular weight of 332.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)phenoxy]-3-phenylpropanoic acid is sourced from PubChem (CID 71544681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).