1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C24H29FN2O3 — CID 67139923

IUPAC1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C24H29FN2O3/c1-6-29-19-12-16-13-27(23(26)20(16)21(25)22(19)30-7-2)14-18(28)15-9-8-10-17(11-15)24(3,4)5/h8-12,26H,6-7,13-14H2,1-5H3/b26-23-
InChIKeyVYHJQAJEUHYQHY-RWEWTDSWSA-N
MW412.51 g/mol
LogP4.94
Rot. Bonds7

About 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67139923) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
PubChem CID67139923
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C24H29FN2O3/c1-6-29-19-12-16-13-27(23(26)20(16)21(25)22(19)30-7-2)14-18(28)15-9-8-10-17(11-15)24(3,4)5/h8-12,26H,6-7,13-14H2,1-5H3/b26-23-
InChIKeyVYHJQAJEUHYQHY-RWEWTDSWSA-N
XLogP4.94
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
CID 25102154
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67137347
2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride
CID 67138552
3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]propanoic acid;hydrobromide
CID 67136889
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
CID 67137972
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
CID 67138797
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate
CID 67136926
1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67137295
methyl (E)-2-acetamido-3-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl]prop-2-enoate;hydrobromide
CID 67138852
1-(7-tert-butyl-3-methylbenzimidazol-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
CID 67139142
4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
CID 67137341
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(diethylamino)phenoxy]acetic acid;hydrobromide
CID 67139339

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67139923) is 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is VYHJQAJEUHYQHY-RWEWTDSWSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-6-29-19-12-16-13-27(23(26)20(16)21(25)22(19)30-7-2)14-18(28)15-9-8-10-17(11-15)24(3,4)5/h8-12,26H,6-7,13-14H2,1-5H3/b26-23-.
What are the key properties of 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 412.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67139923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).