2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid

C27H32N2O4 — CID 58230292

IUPAC2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)c3ccc(OC(C)(C)C(=O)O)c(C)c3)n(C(C)C)n2)cc1
InChIInChI=1S/C27H32N2O4/c1-17(2)29-22(16-23(28-29)20-9-7-18(3)8-10-20)12-13-24(30)21-11-14-25(19(4)15-21)33-27(5,6)26(31)32/h7-11,14-17H,12-13H2,1-6H3,(H,31,32)
InChIKeyBTQDMKVTRSJYOY-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.81
Rot. Bonds9

About 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid (PubChem CID 58230292) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid
PubChem CID58230292
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)c3ccc(OC(C)(C)C(=O)O)c(C)c3)n(C(C)C)n2)cc1
InChIInChI=1S/C27H32N2O4/c1-17(2)29-22(16-23(28-29)20-9-7-18(3)8-10-20)12-13-24(30)21-11-14-25(19(4)15-21)33-27(5,6)26(31)32/h7-11,14-17H,12-13H2,1-6H3,(H,31,32)
InChIKeyBTQDMKVTRSJYOY-UHFFFAOYSA-N
XLogP5.81
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
CID 52911588
2-methyl-2-[2-methyl-4-[3-[5-propan-2-yl-2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propanoyl]phenoxy]propanoic acid
CID 67418013
3-[1-hexyl-3-(4-methylphenyl)pyrazol-5-yl]-1-(4-hydroxy-3-methylphenyl)propan-1-one
CID 68913643
2-[4-[[[2-[3-(4-tert-butylphenyl)-1-methylpyrazol-5-yl]acetyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 67541794
2-[4-[3-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69077731
2-[4-[3-[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69069807
2-methyl-2-[2-methyl-4-[[[1-methyl-3-(4-phenylphenyl)pyrazole-5-carbonyl]amino]methyl]phenoxy]propanoic acid
CID 11317685
2-[4-[3-[4-[[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 69071668
2-[4-[[[1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl-methylamino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 58906979
2-methyl-2-[2-methyl-4-[1-(methylamino)-1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethyl]phenoxy]propanoic acid
CID 69141852
3-[4-[3-[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoyl]-2-methylphenoxy]-3-methylbutan-2-one
CID 58230308
2-methyl-2-[2-methyl-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]propanoic acid
CID 162371088

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid (CID 58230292) is 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid is Cc1ccc(-c2cc(CCC(=O)c3ccc(OC(C)(C)C(=O)O)c(C)c3)n(C(C)C)n2)cc1.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
The InChIKey is BTQDMKVTRSJYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-17(2)29-22(16-23(28-29)20-9-7-18(3)8-10-20)12-13-24(30)21-11-14-25(19(4)15-21)33-27(5,6)26(31)32/h7-11,14-17H,12-13H2,1-6H3,(H,31,32).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid has a molecular weight of 448.56 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-[3-(4-methylphenyl)-1-propan-2-ylpyrazol-5-yl]propanoyl]phenoxy]propanoic acid is sourced from PubChem (CID 58230292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).