2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid

C21H20O3 — CID 133150211

IUPAC2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
SMILESCc1ccc(OC(Cc2cccc3ccccc23)C(=O)O)cc1C
InChIInChI=1S/C21H20O3/c1-14-10-11-18(12-15(14)2)24-20(21(22)23)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,20H,13H2,1-2H3,(H,22,23)
InChIKeyJCHQPFLTYOCAPW-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.53
Rot. Bonds5

About 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid

2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid (PubChem CID 133150211) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
PubChem CID133150211
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
SMILESCc1ccc(OC(Cc2cccc3ccccc23)C(=O)O)cc1C
InChIInChI=1S/C21H20O3/c1-14-10-11-18(12-15(14)2)24-20(21(22)23)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,20H,13H2,1-2H3,(H,22,23)
InChIKeyJCHQPFLTYOCAPW-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid
CID 100531748
3-(2,3-dichlorophenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 133245588
(2R)-2-(3,4-dimethylphenoxy)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100549730
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2S)-3-(3,4-dimethylphenyl)-2-naphthalen-2-yloxypropanoic acid
CID 100528680
(2S)-2-(3,4-dimethylphenoxy)-3-(3,4-dimethylphenyl)propanoic acid
CID 100528641
(2S)-2-(3,4-dimethylphenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 100544971
(2R)-2-(3,4-dimethylphenoxy)-N-naphthalen-1-ylbutanamide
CID 30379357
(2S)-3-(5-chloro-2-phenoxyphenyl)-2-(3,4-dimethylphenoxy)propanoic acid
CID 100550322
(2S)-3-(5-chloro-2-methylphenyl)-2-naphthalen-1-yloxypropanoic acid
CID 100537884
(2S)-3-naphthalen-1-yl-2-propoxypropanoic acid
CID 100531857
(2R)-3-(2-methylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100524579

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid (CID 133150211) is 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid is Cc1ccc(OC(Cc2cccc3ccccc23)C(=O)O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid?
The InChIKey is JCHQPFLTYOCAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-14-10-11-18(12-15(14)2)24-20(21(22)23)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-12,20H,13H2,1-2H3,(H,22,23).
What are the key properties of 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid?
2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 133150211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).