2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione

C29H28FNO3 — CID 67628395

IUPAC2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione
SMILESCC(C)(c1ccc(F)cc1)c1ccc(OCc2cccc3c2C(=O)N(C2CCCC2)C3=O)cc1
InChIInChI=1S/C29H28FNO3/c1-29(2,20-10-14-22(30)15-11-20)21-12-16-24(17-13-21)34-18-19-6-5-9-25-26(19)28(33)31(27(25)32)23-7-3-4-8-23/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKeyXIQZHMWNYWUXFI-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.27
Rot. Bonds6

About 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione

2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione (PubChem CID 67628395) has the molecular formula C29H28FNO3 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione
PubChem CID67628395
Molecular FormulaC29H28FNO3
Molecular Weight457.55 g/mol
Exact Mass457.21
IUPAC Name2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione
SMILESCC(C)(c1ccc(F)cc1)c1ccc(OCc2cccc3c2C(=O)N(C2CCCC2)C3=O)cc1
InChIInChI=1S/C29H28FNO3/c1-29(2,20-10-14-22(30)15-11-20)21-12-16-24(17-13-21)34-18-19-6-5-9-25-26(19)28(33)31(27(25)32)23-7-3-4-8-23/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
InChIKeyXIQZHMWNYWUXFI-UHFFFAOYSA-N
XLogP6.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione?
The IUPAC name of 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione (CID 67628395) is 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione is CC(C)(c1ccc(F)cc1)c1ccc(OCc2cccc3c2C(=O)N(C2CCCC2)C3=O)cc1.
What is the InChIKey of 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione?
The InChIKey is XIQZHMWNYWUXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO3/c1-29(2,20-10-14-22(30)15-11-20)21-12-16-24(17-13-21)34-18-19-6-5-9-25-26(19)28(33)31(27(25)32)23-7-3-4-8-23/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione?
2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione has a molecular weight of 457.55 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-[[4-[2-(4-fluorophenyl)propan-2-yl]phenoxy]methyl]isoindole-1,3-dione is sourced from PubChem (CID 67628395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).