2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid

C27H35N3O4 — CID 59015914

IUPAC2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
SMILESCCCn1c(CCCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H35N3O4/c1-5-18-29-24(28-30(26(29)33)19-22-12-10-20(2)11-13-22)9-7-6-8-21-14-16-23(17-15-21)34-27(3,4)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,31,32)
InChIKeyYCUJZFGFKRMDJI-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.62
Rot. Bonds12

About 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid

2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid (PubChem CID 59015914) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
PubChem CID59015914
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
SMILESCCCn1c(CCCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C27H35N3O4/c1-5-18-29-24(28-30(26(29)33)19-22-12-10-20(2)11-13-22)9-7-6-8-21-14-16-23(17-15-21)34-27(3,4)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,31,32)
InChIKeyYCUJZFGFKRMDJI-UHFFFAOYSA-N
XLogP4.62
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid (CID 59015914) is 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid is CCCn1c(CCCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid?
The InChIKey is YCUJZFGFKRMDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-5-18-29-24(28-30(26(29)33)19-22-12-10-20(2)11-13-22)9-7-6-8-21-14-16-23(17-15-21)34-27(3,4)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,31,32).
What are the key properties of 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid?
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid is sourced from PubChem (CID 59015914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).