2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol

C25H32N2O5 — CID 135673962

IUPAC2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
SMILESCC(C)(C)c1cc(C2=NOC(CCOc3ccc([N+](=O)[O-])cc3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32N2O5/c1-24(2,3)20-13-16(14-21(23(20)28)25(4,5)6)22-15-19(32-26-22)11-12-31-18-9-7-17(8-10-18)27(29)30/h7-10,13-14,19,28H,11-12,15H2,1-6H3
InChIKeyKTQRHYQENKLDJF-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.86
Rot. Bonds6

About 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol

2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol (PubChem CID 135673962) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
PubChem CID135673962
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
SMILESCC(C)(C)c1cc(C2=NOC(CCOc3ccc([N+](=O)[O-])cc3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H32N2O5/c1-24(2,3)20-13-16(14-21(23(20)28)25(4,5)6)22-15-19(32-26-22)11-12-31-18-9-7-17(8-10-18)27(29)30/h7-10,13-14,19,28H,11-12,15H2,1-6H3
InChIKeyKTQRHYQENKLDJF-UHFFFAOYSA-N
XLogP5.86
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-ol;ethane
CID 174441620
5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 141299123
(4S)-4-[2-(4-nitrophenoxy)ethyl]-1,3-dioxolan-2-one
CID 58868521
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
3-(4-nitrophenoxy)propanoate
CID 6993075
2,6-ditert-butyl-4-[2-[(4-nitroanilino)methyl]-1H-imidazol-5-yl]phenol
CID 87651029

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol (CID 135673962) is 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol is CC(C)(C)c1cc(C2=NOC(CCOc3ccc([N+](=O)[O-])cc3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol?
The InChIKey is KTQRHYQENKLDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-24(2,3)20-13-16(14-21(23(20)28)25(4,5)6)22-15-19(32-26-22)11-12-31-18-9-7-17(8-10-18)27(29)30/h7-10,13-14,19,28H,11-12,15H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol?
2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol has a molecular weight of 440.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol is sourced from PubChem (CID 135673962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).