benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate

C26H24FNO3 — CID 22942369

IUPACbenzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate
SMILESO=C(OCc1ccccc1)[C@H](CC(=O)N1Cc2ccc(F)cc2C1)Cc1ccccc1
InChIInChI=1S/C26H24FNO3/c27-24-12-11-21-16-28(17-23(21)14-24)25(29)15-22(13-19-7-3-1-4-8-19)26(30)31-18-20-9-5-2-6-10-20/h1-12,14,22H,13,15-18H2/t22-/m0/s1
InChIKeyVGNRETTUFJLEFH-QFIPXVFZSA-N
MW417.48 g/mol
LogP4.66
Rot. Bonds7

About benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate

benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate (PubChem CID 22942369) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate
PubChem CID22942369
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Namebenzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate
SMILESO=C(OCc1ccccc1)[C@H](CC(=O)N1Cc2ccc(F)cc2C1)Cc1ccccc1
InChIInChI=1S/C26H24FNO3/c27-24-12-11-21-16-28(17-23(21)14-24)25(29)15-22(13-19-7-3-1-4-8-19)26(30)31-18-20-9-5-2-6-10-20/h1-12,14,22H,13,15-18H2/t22-/m0/s1
InChIKeyVGNRETTUFJLEFH-QFIPXVFZSA-N
XLogP4.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate?
The IUPAC name of benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate (CID 22942369) is benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate.
What is the SMILES notation for benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate?
The canonical SMILES for benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate is O=C(OCc1ccccc1)[C@H](CC(=O)N1Cc2ccc(F)cc2C1)Cc1ccccc1.
What is the InChIKey of benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate?
The InChIKey is VGNRETTUFJLEFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FNO3/c27-24-12-11-21-16-28(17-23(21)14-24)25(29)15-22(13-19-7-3-1-4-8-19)26(30)31-18-20-9-5-2-6-10-20/h1-12,14,22H,13,15-18H2/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate?
benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate has a molecular weight of 417.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoate is sourced from PubChem (CID 22942369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).