2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid

C26H30FN3O6 — CID 69460707

IUPAC2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1
InChIInChI=1S/C26H30FN3O6/c1-3-34-21-11-17-13-30(26(28)23(17)24(27)25(21)35-4-2)14-20(31)16-9-18(29-7-5-6-8-29)12-19(10-16)36-15-22(32)33/h9-12,28H,3-8,13-15H2,1-2H3,(H,32,33)/b28-26-
InChIKeyAQNGGYCRGMAMIZ-SGEDCAFJSA-N
MW499.54 g/mol
LogP3.71
Rot. Bonds11

About 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid

2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid (PubChem CID 69460707) has the molecular formula C26H30FN3O6 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
PubChem CID69460707
Molecular FormulaC26H30FN3O6
Molecular Weight499.54 g/mol
Exact Mass499.21
IUPAC Name2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1
InChIInChI=1S/C26H30FN3O6/c1-3-34-21-11-17-13-30(26(28)23(17)24(27)25(21)35-4-2)14-20(31)16-9-18(29-7-5-6-8-29)12-19(10-16)36-15-22(32)33/h9-12,28H,3-8,13-15H2,1-2H3,(H,32,33)/b28-26-
InChIKeyAQNGGYCRGMAMIZ-SGEDCAFJSA-N
XLogP3.71
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
CID 69460422
2-[3-[2-[3-ethoxy-7-imino-2-(methylcarbamoyl)-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid;hydrobromide
CID 69460421
2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride
CID 67138552
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
1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67139923
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-(3-ethoxypyrrolidin-1-yl)phenoxy]acetic acid
CID 67137562
[2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetyl] 2,2,2-trifluoroacetate
CID 87284484
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-[8-tert-butyl-6-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 67137991
N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 58137416
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid (CID 69460707) is 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(OCC(=O)O)cc(N2CCCC2)c1.
What is the InChIKey of 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid?
The InChIKey is AQNGGYCRGMAMIZ-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H30FN3O6/c1-3-34-21-11-17-13-30(26(28)23(17)24(27)25(21)35-4-2)14-20(31)16-9-18(29-7-5-6-8-29)12-19(10-16)36-15-22(32)33/h9-12,28H,3-8,13-15H2,1-2H3,(H,32,33)/b28-26-.
What are the key properties of 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid?
2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid has a molecular weight of 499.54 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid is sourced from PubChem (CID 69460707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).