2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C26H26N2O2 — CID 10476003

IUPAC2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1Cc2ccc(O)cc2C1
InChIInChI=1S/C26H26N2O2/c29-24-14-13-21-17-28(19-23(21)16-24)18-22-11-4-5-12-25(22)26(30)27-15-7-6-10-20-8-2-1-3-9-20/h1-6,8-14,16,29H,7,15,17-19H2,(H,27,30)/b10-6+
InChIKeyRFJCJLUNCJFTQZ-UXBLZVDNSA-N
MW398.51 g/mol
LogP4.74
Rot. Bonds7

About 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 10476003) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID10476003
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1Cc2ccc(O)cc2C1
InChIInChI=1S/C26H26N2O2/c29-24-14-13-21-17-28(19-23(21)16-24)18-22-11-4-5-12-25(22)26(30)27-15-7-6-10-20-8-2-1-3-9-20/h1-6,8-14,16,29H,7,15,17-19H2,(H,27,30)/b10-6+
InChIKeyRFJCJLUNCJFTQZ-UXBLZVDNSA-N
XLogP4.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 10476003) is 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1Cc2ccc(O)cc2C1.
What is the InChIKey of 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is RFJCJLUNCJFTQZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-24-14-13-21-17-28(19-23(21)16-24)18-22-11-4-5-12-25(22)26(30)27-15-7-6-10-20-8-2-1-3-9-20/h1-6,8-14,16,29H,7,15,17-19H2,(H,27,30)/b10-6+.
What are the key properties of 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-1,3-dihydroisoindol-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 10476003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).