1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone

C25H32N2O5 — CID 91480994

IUPAC1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2on1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N2O5/c1-24(2,3)16-9-14(10-17(22(16)29)25(4,5)6)18(28)13-27-23(26)15-11-20(30-7)21(31-8)12-19(15)32-27/h9-12,26,29H,13H2,1-8H3/b26-23-
InChIKeyFTEHYADKDMMJGA-RWEWTDSWSA-N
MW440.54 g/mol
LogP4.91
Rot. Bonds5

About 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone (PubChem CID 91480994) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone
PubChem CID91480994
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone
SMILES[H]/N=c1/c2cc(OC)c(OC)cc2on1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N2O5/c1-24(2,3)16-9-14(10-17(22(16)29)25(4,5)6)18(28)13-27-23(26)15-11-20(30-7)21(31-8)12-19(15)32-27/h9-12,26,29H,13H2,1-8H3/b26-23-
InChIKeyFTEHYADKDMMJGA-RWEWTDSWSA-N
XLogP4.91
TPSA97.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone with MolForge

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
CID 66550032
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
1,8-bis(3,5-ditert-butyl-4-hydroxyphenyl)octane-1,8-dione
CID 74763904
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone
CID 76556804
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[3-imino-6-methoxy-4-(methoxymethoxy)-1H-isoindol-2-yl]ethanone;hydrobromide
CID 87284386
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-fluoro-3-imino-5-methoxy-6-propoxy-1H-isoindol-2-yl)ethanone;hydrochloride
CID 87283738
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 71692732
2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
CID 87283894
2-chloro-1-(3,5-ditert-butyl-4-methoxyphenyl)ethanone
CID 82265799
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
CID 87283845
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-2-imino-4-propylpyrrolidin-1-yl]ethanone;hydrobromide
CID 87651879

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone?
The IUPAC name of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone (CID 91480994) is 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone?
The canonical SMILES for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone is [H]/N=c1/c2cc(OC)c(OC)cc2on1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone?
The InChIKey is FTEHYADKDMMJGA-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-24(2,3)16-9-14(10-17(22(16)29)25(4,5)6)18(28)13-27-23(26)15-11-20(30-7)21(31-8)12-19(15)32-27/h9-12,26,29H,13H2,1-8H3/b26-23-.
What are the key properties of 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone?
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone has a molecular weight of 440.54 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-imino-5,6-dimethoxy-1,2-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 91480994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).