3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid

C25H32O5 — CID 150290528

IUPAC3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(CC(OC(=O)CC(=O)O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32O5/c1-24(2,3)18-12-17(23(29)19(14-18)25(4,5)6)13-20(16-10-8-7-9-11-16)30-22(28)15-21(26)27/h7-12,14,20,29H,13,15H2,1-6H3,(H,26,27)
InChIKeyGHMMAYCUHCWURG-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.29
Rot. Bonds6

About 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid

3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid (PubChem CID 150290528) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid
PubChem CID150290528
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid
SMILESCC(C)(C)c1cc(CC(OC(=O)CC(=O)O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32O5/c1-24(2,3)18-12-17(23(29)19(14-18)25(4,5)6)13-20(16-10-8-7-9-11-16)30-22(28)15-21(26)27/h7-12,14,20,29H,13,15H2,1-6H3,(H,26,27)
InChIKeyGHMMAYCUHCWURG-UHFFFAOYSA-N
XLogP5.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid
CID 70183398
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
dioctadecyl 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 154273121
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
2-[[benzyl-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]methyl]-4,6-ditert-butylphenol
CID 27600404
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]hexadecanoic acid;pentan-1-amine
CID 175314095
2,4-ditert-butyl-6-(2-ethylanilino)phenol
CID 86036245
5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid
CID 141121934
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2,6-ditert-butyl-4-[methylamino(phenyl)methyl]phenol
CID 139761917
3-(3,5-ditert-butyl-2-hydroxyphenyl)-N-(3-hydroxypropyl)propanamide
CID 21199626

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid (CID 150290528) is 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid is CC(C)(C)c1cc(CC(OC(=O)CC(=O)O)c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid?
The InChIKey is GHMMAYCUHCWURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-24(2,3)18-12-17(23(29)19(14-18)25(4,5)6)13-20(16-10-8-7-9-11-16)30-22(28)15-21(26)27/h7-12,14,20,29H,13,15H2,1-6H3,(H,26,27).
What are the key properties of 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid?
3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid has a molecular weight of 412.53 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 150290528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).