3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide

C21H28N2O5 — CID 57301834

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide
SMILESCC(C)(C)c1cc(CCC(=O)N(O)N2C(=O)C=CC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28N2O5/c1-20(2,3)14-11-13(12-15(19(14)27)21(4,5)6)7-8-18(26)23(28)22-16(24)9-10-17(22)25/h9-12,27-28H,7-8H2,1-6H3
InChIKeyVTSILSRULITDRN-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.98
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide

3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide (PubChem CID 57301834) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide
PubChem CID57301834
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide
SMILESCC(C)(C)c1cc(CCC(=O)N(O)N2C(=O)C=CC2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H28N2O5/c1-20(2,3)14-11-13(12-15(19(14)27)21(4,5)6)7-8-18(26)23(28)22-16(24)9-10-17(22)25/h9-12,27-28H,7-8H2,1-6H3
InChIKeyVTSILSRULITDRN-UHFFFAOYSA-N
XLogP2.98
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
N-tert-butyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-hydroxyethyl)propanamide
CID 21199806
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101066239
1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
CID 54568273
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2,2-dimethylpropane-1,3-diol
CID 87082083
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
10-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]decanedihydrazide
CID 87705339
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide (CID 57301834) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide is CC(C)(C)c1cc(CCC(=O)N(O)N2C(=O)C=CC2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide?
The InChIKey is VTSILSRULITDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2,3)14-11-13(12-15(19(14)27)21(4,5)6)7-8-18(26)23(28)22-16(24)9-10-17(22)25/h9-12,27-28H,7-8H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide has a molecular weight of 388.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,5-dioxopyrrol-1-yl)-N-hydroxypropanamide is sourced from PubChem (CID 57301834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).