(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid

C20H24O3 — CID 100530945

IUPAC(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCc1cc(C)cc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C20H24O3/c1-13(2)17-7-5-16(6-8-17)12-19(20(21)22)23-18-10-14(3)9-15(4)11-18/h5-11,13,19H,12H2,1-4H3,(H,21,22)/t19-/m0/s1
InChIKeyBHWWKBXLEIXZAC-IBGZPJMESA-N
MW312.41 g/mol
LogP4.50
Rot. Bonds6

About (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid

(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid (PubChem CID 100530945) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
PubChem CID100530945
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
SMILESCc1cc(C)cc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1
InChIInChI=1S/C20H24O3/c1-13(2)17-7-5-16(6-8-17)12-19(20(21)22)23-18-10-14(3)9-15(4)11-18/h5-11,13,19H,12H2,1-4H3,(H,21,22)/t19-/m0/s1
InChIKeyBHWWKBXLEIXZAC-IBGZPJMESA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531124
(2S)-3-(4-propan-2-ylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100531094
(2R)-3-(4-hydroxyphenyl)-2-(4-propan-2-ylphenoxy)propanoic acid
CID 54214369
(2R)-3-(4-butylphenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100548952
(2R)-3-(3,5-dichlorophenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 100540705
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
(2R)-2-(3,5-dimethylphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542546
2-(4-chloro-3-methylphenoxy)-3-(3,5-dimethylphenyl)propanoic acid
CID 133245203
(2S)-3-(4-iodophenyl)-2-(3-methylphenoxy)propanoic acid
CID 100535647
2-(3,5-dimethylphenoxy)-N-[3-(4-propan-2-ylphenyl)propyl]butanamide
CID 132655072
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
3-(2,3-dichlorophenyl)-2-(3,5-dimethylphenoxy)propanoic acid
CID 133245581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid (CID 100530945) is (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid is Cc1cc(C)cc(O[C@@H](Cc2ccc(C(C)C)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid?
The InChIKey is BHWWKBXLEIXZAC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24O3/c1-13(2)17-7-5-16(6-8-17)12-19(20(21)22)23-18-10-14(3)9-15(4)11-18/h5-11,13,19H,12H2,1-4H3,(H,21,22)/t19-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid?
(2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 100530945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).