2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid

C18H20O3 — CID 117457924

IUPAC2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
SMILESCc1cc(C(C)C(=O)O)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H20O3/c1-12-9-16(14(3)18(19)20)10-13(2)17(12)21-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyJTKRAZGJFLPKTB-UHFFFAOYSA-N
MW284.35 g/mol
LogP4.07
Rot. Bonds5

About 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid

2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid (PubChem CID 117457924) has the molecular formula C18H20O3 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
PubChem CID117457924
Molecular FormulaC18H20O3
Molecular Weight284.35 g/mol
Exact Mass284.14
IUPAC Name2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
SMILESCc1cc(C(C)C(=O)O)cc(C)c1OCc1ccccc1
InChIInChI=1S/C18H20O3/c1-12-9-16(14(3)18(19)20)10-13(2)17(12)21-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,19,20)
InChIKeyJTKRAZGJFLPKTB-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 ≤ 500284.35
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid
CID 171562463
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid (CID 117457924) is 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid is Cc1cc(C(C)C(=O)O)cc(C)c1OCc1ccccc1.
What is the InChIKey of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is JTKRAZGJFLPKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-9-16(14(3)18(19)20)10-13(2)17(12)21-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,19,20).
What are the key properties of 2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid?
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 284.35 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-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 117457924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).