tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate

C26H29F2NO4 — CID 123786695

About tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate

tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate (PubChem CID 123786695) has the molecular formula C26H29F2NO4 and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate
• PubChem CID: 123786695
• Molecular Formula: C26H29F2NO4
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.21
• IUPAC Name: tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate
• SMILES: CC(C)(C)OC(=O)C(c1ccc(Cn2c(O)c3c(F)ccc(F)c3c2O)cc1)C1CCCC1
• InChI: InChI=1S/C26H29F2NO4/c1-26(2,3)33-25(32)20(16-6-4-5-7-16)17-10-8-15(9-11-17)14-29-23(30)21-18(27)12-13-19(28)22(21)24(29)31/h8-13,16,20,30-31H,4-7,14H2,1-3H3
• InChIKey: KTMUYESTLVDBFO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate?

The IUPAC name of tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate (CID 123786695) is tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate.

What is the SMILES notation for tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate?

The canonical SMILES for tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate is CC(C)(C)OC(=O)C(c1ccc(Cn2c(O)c3c(F)ccc(F)c3c2O)cc1)C1CCCC1.

What is the InChIKey of tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate?

The InChIKey is KTMUYESTLVDBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO4/c1-26(2,3)33-25(32)20(16-6-4-5-7-16)17-10-8-15(9-11-17)14-29-23(30)21-18(27)12-13-19(28)22(21)24(29)31/h8-13,16,20,30-31H,4-7,14H2,1-3H3.

What are the key properties of tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate?

tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate has a molecular weight of 457.52 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-cyclopentyl-2-[4-[(4,7-difluoro-1,3-dihydroxyisoindol-2-yl)methyl]phenyl]acetate is sourced from PubChem (CID 123786695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).