2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide

C24H29N3O5 — CID 87283894

IUPAC2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O5/c1-6-32-19-9-14-11-27(22(25)15(14)10-16(19)23(26)30)12-18(28)13-7-17(24(2,3)4)21(29)20(8-13)31-5/h7-10,25,29H,6,11-12H2,1-5H3,(H2,26,30)/b25-22-
InChIKeyBISTZPWPLDYCRE-LVWGJNHUSA-N
MW439.51 g/mol
LogP3.22
Rot. Bonds7

About 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide

2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide (PubChem CID 87283894) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
PubChem CID87283894
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C24H29N3O5/c1-6-32-19-9-14-11-27(22(25)15(14)10-16(19)23(26)30)12-18(28)13-7-17(24(2,3)4)21(29)20(8-13)31-5/h7-10,25,29H,6,11-12H2,1-5H3,(H2,26,30)/b25-22-
InChIKeyBISTZPWPLDYCRE-LVWGJNHUSA-N
XLogP3.22
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide (CID 87283894) is 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc(OC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide?
The InChIKey is BISTZPWPLDYCRE-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-6-32-19-9-14-11-27(22(25)15(14)10-16(19)23(26)30)12-18(28)13-7-17(24(2,3)4)21(29)20(8-13)31-5/h7-10,25,29H,6,11-12H2,1-5H3,(H2,26,30)/b25-22-.
What are the key properties of 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide?
2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide is sourced from PubChem (CID 87283894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).