2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid

C27H34N2O5 — CID 87284698

IUPAC2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid
SMILES[H]/N=C1/c2ccc(OC(C)C(=O)O)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N2O5/c1-15(25(32)33)34-18-8-9-19-17(10-18)13-29(24(19)28)14-22(30)16-11-20(26(2,3)4)23(31)21(12-16)27(5,6)7/h8-12,15,28,31H,13-14H2,1-7H3,(H,32,33)/b28-24-
InChIKeyQYQILFNCKSYEEN-COOPMVRXSA-N
MW466.58 g/mol
LogP4.86
Rot. Bonds6

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

2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid (PubChem CID 87284698) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid
PubChem CID87284698
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid
SMILES[H]/N=C1/c2ccc(OC(C)C(=O)O)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N2O5/c1-15(25(32)33)34-18-8-9-19-17(10-18)13-29(24(19)28)14-22(30)16-11-20(26(2,3)4)23(31)21(12-16)27(5,6)7/h8-12,15,28,31H,13-14H2,1-7H3,(H,32,33)/b28-24-
InChIKeyQYQILFNCKSYEEN-COOPMVRXSA-N
XLogP4.86
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide
CID 87284639
2-[3-tert-butyl-2-hydroxy-5-[2-(7-imino-2-methyl-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]propanoic acid;hydrobromide
CID 87284262
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
CID 87284163
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 87284414
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
CID 87283845
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-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
CID 87841619
2-[2-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindole-5-carboxamide
CID 87283894
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid (CID 87284698) is 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid is [H]/N=C1/c2ccc(OC(C)C(=O)O)cc2CN1CC(=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]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid?
The InChIKey is QYQILFNCKSYEEN-COOPMVRXSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-15(25(32)33)34-18-8-9-19-17(10-18)13-29(24(19)28)14-22(30)16-11-20(26(2,3)4)23(31)21(12-16)27(5,6)7/h8-12,15,28,31H,13-14H2,1-7H3,(H,32,33)/b28-24-.
What are the key properties of 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid?
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid has a molecular weight of 466.58 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid is sourced from PubChem (CID 87284698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).