2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide

C27H37BrN4O4 — CID 87284412

IUPAC2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(OC)C(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4.BrH/c1-26(2,3)19-11-17(12-20(22(19)33)27(4,5)6)21(32)14-31-13-16-9-8-15(10-18(16)24(31)28)23(35-7)25(34)30-29;/h8-12,23,28,33H,13-14,29H2,1-7H3,(H,30,34);1H/b28-24-;
InChIKeyVKESKFLJRCFXFK-QQBZCDAESA-N
MW561.52 g/mol
LogP4.27
Rot. Bonds6

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

2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide (PubChem CID 87284412) has the molecular formula C27H37BrN4O4 and a molecular weight of 561.52 g/mol. Its IUPAC name is 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide.

Molecular Properties

Compound Name2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
PubChem CID87284412
Molecular FormulaC27H37BrN4O4
Molecular Weight561.52 g/mol
Exact Mass560.20
IUPAC Name2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
SMILESBr.[H]/N=C1/c2cc(C(OC)C(=O)NN)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4.BrH/c1-26(2,3)19-11-17(12-20(22(19)33)27(4,5)6)21(32)14-31-13-16-9-8-15(10-18(16)24(31)28)23(35-7)25(34)30-29;/h8-12,23,28,33H,13-14,29H2,1-7H3,(H,30,34);1H/b28-24-;
InChIKeyVKESKFLJRCFXFK-QQBZCDAESA-N
XLogP4.27
TPSA128.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.52
LogP ≤ 54.27
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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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]-2-methoxyacetohydrazide;hydrobromide?
The IUPAC name of 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide (CID 87284412) is 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide.
What is the SMILES notation for 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide?
The canonical SMILES for 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide is Br.[H]/N=C1/c2cc(C(OC)C(=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]-2-methoxyacetohydrazide;hydrobromide?
The InChIKey is VKESKFLJRCFXFK-QQBZCDAESA-N. The full InChI is InChI=1S/C27H36N4O4.BrH/c1-26(2,3)19-11-17(12-20(22(19)33)27(4,5)6)21(32)14-31-13-16-9-8-15(10-18(16)24(31)28)23(35-7)25(34)30-29;/h8-12,23,28,33H,13-14,29H2,1-7H3,(H,30,34);1H/b28-24-;.
What are the key properties of 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide?
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide has a molecular weight of 561.52 g/mol, XLogP of 4.27, 6 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]-2-methoxyacetohydrazide;hydrobromide is sourced from PubChem (CID 87284412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).