5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

C27H31FN2O7 — CID 67138988

IUPAC5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(C(=O)O)O2
InChIInChI=1S/C27H31FN2O7/c1-6-34-18-10-15-11-30(25(29)21(15)22(28)24(18)35-7-2)12-17(31)14-8-16(27(3,4)5)23-19(9-14)37-20(13-36-23)26(32)33/h8-10,20,29H,6-7,11-13H2,1-5H3,(H,32,33)/b29-25-
InChIKeyLXPTULZZQNNTOA-GNVQSUKOSA-N
MW514.55 g/mol
LogP4.17
Rot. Bonds8

About 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (PubChem CID 67138988) has the molecular formula C27H31FN2O7 and a molecular weight of 514.55 g/mol. Its IUPAC name is 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
PubChem CID67138988
Molecular FormulaC27H31FN2O7
Molecular Weight514.55 g/mol
Exact Mass514.21
IUPAC Name5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(C(=O)O)O2
InChIInChI=1S/C27H31FN2O7/c1-6-34-18-10-15-11-30(25(29)21(15)22(28)24(18)35-7-2)12-17(31)14-8-16(27(3,4)5)23-19(9-14)37-20(13-36-23)26(32)33/h8-10,20,29H,6-7,11-13H2,1-5H3,(H,32,33)/b29-25-
InChIKeyLXPTULZZQNNTOA-GNVQSUKOSA-N
XLogP4.17
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (CID 67138988) is 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(C(=O)O)O2.
What is the InChIKey of 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
The InChIKey is LXPTULZZQNNTOA-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H31FN2O7/c1-6-34-18-10-15-11-30(25(29)21(15)22(28)24(18)35-7-2)12-17(31)14-8-16(27(3,4)5)23-19(9-14)37-20(13-36-23)26(32)33/h8-10,20,29H,6-7,11-13H2,1-5H3,(H,32,33)/b29-25-.
What are the key properties of 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid?
5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid has a molecular weight of 514.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 67138988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).