2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione

C39H45NO4 — CID 58598388

IUPAC2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C39H45NO4/c1-5-39(6-2,31-17-16-30(28(3)26-31)20-23-38(43)21-10-11-22-38)32-18-19-35(29(4)27-32)44-25-13-7-12-24-40-36(41)33-14-8-9-15-34(33)37(40)42/h8-9,14-19,26-27,43H,5-7,10-13,21-22,24-25H2,1-4H3
InChIKeyKJTYGARUDSOLMD-UHFFFAOYSA-N
MW591.79 g/mol
LogP7.91
Rot. Bonds11

About 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione

2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione (PubChem CID 58598388) has the molecular formula C39H45NO4 and a molecular weight of 591.79 g/mol. Its IUPAC name is 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
PubChem CID58598388
Molecular FormulaC39H45NO4
Molecular Weight591.79 g/mol
Exact Mass591.33
IUPAC Name2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione
SMILESCCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C39H45NO4/c1-5-39(6-2,31-17-16-30(28(3)26-31)20-23-38(43)21-10-11-22-38)32-18-19-35(29(4)27-32)44-25-13-7-12-24-40-36(41)33-14-8-9-15-34(33)37(40)42/h8-9,14-19,26-27,43H,5-7,10-13,21-22,24-25H2,1-4H3
InChIKeyKJTYGARUDSOLMD-UHFFFAOYSA-N
XLogP7.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.79
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione (CID 58598388) is 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione is CCC(CC)(c1ccc(C#CC2(O)CCCC2)c(C)c1)c1ccc(OCCCCCN2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?
The InChIKey is KJTYGARUDSOLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO4/c1-5-39(6-2,31-17-16-30(28(3)26-31)20-23-38(43)21-10-11-22-38)32-18-19-35(29(4)27-32)44-25-13-7-12-24-40-36(41)33-14-8-9-15-34(33)37(40)42/h8-9,14-19,26-27,43H,5-7,10-13,21-22,24-25H2,1-4H3.
What are the key properties of 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione?
2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione has a molecular weight of 591.79 g/mol, XLogP of 7.91, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentyl]isoindole-1,3-dione is sourced from PubChem (CID 58598388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).