2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide

C27H36N4O4 — CID 87284409

IUPAC2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
SMILES[H]/N=C1/c2cc(COCC(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4/c1-26(2,3)20-10-18(11-21(24(20)34)27(4,5)6)22(32)13-31-12-17-8-7-16(9-19(17)25(31)28)14-35-15-23(33)30-29/h7-11,28,34H,12-15,29H2,1-6H3,(H,30,33)/b28-25-
InChIKeyGJCXGBBIDOEPPA-FVDSYPCUSA-N
MW480.61 g/mol
LogP3.52
Rot. Bonds7

About 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide

2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide (PubChem CID 87284409) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide.

Molecular Properties

Compound Name2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
PubChem CID87284409
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
SMILES[H]/N=C1/c2cc(COCC(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4/c1-26(2,3)20-10-18(11-21(24(20)34)27(4,5)6)22(32)13-31-12-17-8-7-16(9-19(17)25(31)28)14-35-15-23(33)30-29/h7-11,28,34H,12-15,29H2,1-6H3,(H,30,33)/b28-25-
InChIKeyGJCXGBBIDOEPPA-FVDSYPCUSA-N
XLogP3.52
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-ethoxy-3-imino-1H-isoindol-2-yl)ethanone
CID 87283705
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
CID 87284412
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
CID 87284411
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
CID 87283845
(E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide
CID 87283749
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride
CID 87284260
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
CID 87841619
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxypropanoic acid;2,2,2-trifluoroacetic acid
CID 87283649
4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284098
[2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate
CID 87284455
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
CID 87284163

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
The IUPAC name of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide (CID 87284409) is 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide.
What is the SMILES notation for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
The canonical SMILES for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide is [H]/N=C1/c2cc(COCC(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
The InChIKey is GJCXGBBIDOEPPA-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-26(2,3)20-10-18(11-21(24(20)34)27(4,5)6)22(32)13-31-12-17-8-7-16(9-19(17)25(31)28)14-35-15-23(33)30-29/h7-11,28,34H,12-15,29H2,1-6H3,(H,30,33)/b28-25-.
What are the key properties of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide?
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide has a molecular weight of 480.61 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide is sourced from PubChem (CID 87284409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).