2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid

C29H40N2O5 — CID 22399088

IUPAC2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N2CCN(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H40N2O5/c1-27(2,3)22-17-19(18-23(24(22)32)28(4,5)6)25(33)31-15-13-30(14-16-31)20-9-11-21(12-10-20)36-29(7,8)26(34)35/h9-12,17-18,32H,13-16H2,1-8H3,(H,34,35)
InChIKeyVEBRRVUTPHPNLG-UHFFFAOYSA-N
MW496.65 g/mol
LogP5.19
Rot. Bonds5

About 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid

2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 22399088) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
PubChem CID22399088
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(N2CCN(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C29H40N2O5/c1-27(2,3)22-17-19(18-23(24(22)32)28(4,5)6)25(33)31-15-13-30(14-16-31)20-9-11-21(12-10-20)36-29(7,8)26(34)35/h9-12,17-18,32H,13-16H2,1-8H3,(H,34,35)
InChIKeyVEBRRVUTPHPNLG-UHFFFAOYSA-N
XLogP5.19
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
2-[4-[1-(3,5-ditert-butyl-4-hydroxybenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399126
2-methyl-2-[3-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenoxy]propanoic acid
CID 22399105
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112768640
4-[4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]piperazin-1-yl]benzoic acid
CID 13135962
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721
2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
CID 19956264
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid
CID 142952983
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3,5-ditert-butyl-4-hydroxyphenyl)propan-1-one
CID 24537911
1-(4-benzoylpiperazin-1-yl)-2-methyl-2-phenoxypropan-1-one
CID 110346348
2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid (CID 22399088) is 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(N2CCN(C(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is VEBRRVUTPHPNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-27(2,3)22-17-19(18-23(24(22)32)28(4,5)6)25(33)31-15-13-30(14-16-31)20-9-11-21(12-10-20)36-29(7,8)26(34)35/h9-12,17-18,32H,13-16H2,1-8H3,(H,34,35).
What are the key properties of 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid?
2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 496.65 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22399088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).