tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate

C26H29F2NO3 — CID 123703240

IUPACtert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)C(c1ccc(Cn2cc3cc(F)c(F)cc3c2O)cc1)C1CCCC1
InChIInChI=1S/C26H29F2NO3/c1-26(2,3)32-25(31)23(17-6-4-5-7-17)18-10-8-16(9-11-18)14-29-15-19-12-21(27)22(28)13-20(19)24(29)30/h8-13,15,17,23,30H,4-7,14H2,1-3H3
InChIKeyHUHJKTLMCGFUND-UHFFFAOYSA-N
MW441.52 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate

tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate (PubChem CID 123703240) has the molecular formula C26H29F2NO3 and a molecular weight of 441.52 g/mol. Its IUPAC name is tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
PubChem CID123703240
Molecular FormulaC26H29F2NO3
Molecular Weight441.52 g/mol
Exact Mass441.21
IUPAC Nametert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)C(c1ccc(Cn2cc3cc(F)c(F)cc3c2O)cc1)C1CCCC1
InChIInChI=1S/C26H29F2NO3/c1-26(2,3)32-25(31)23(17-6-4-5-7-17)18-10-8-16(9-11-18)14-29-15-19-12-21(27)22(28)13-20(19)24(29)30/h8-13,15,17,23,30H,4-7,14H2,1-3H3
InChIKeyHUHJKTLMCGFUND-UHFFFAOYSA-N
XLogP6.29
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate with MolForge

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Related Compounds

6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
2-[[4-(Trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90773222
2-[3-(2,4-Difluorophenyl)propyl]isoindol-1-ol
CID 90794714
2-[3-[3-(Trifluoromethyl)phenyl]propyl]isoindol-1-ol
CID 90805338
5-Fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90878820
5-Fluoro-7-(trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]isoindol-1-ol
CID 90893129
2-[3-(3-Fluorophenyl)propyl]isoindol-1-ol
CID 91098205
2-[(2,4-Difluorophenyl)methyl]isoindol-1-ol
CID 91103901
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 91125397
2-[3-(2-Fluorophenyl)propyl]isoindol-1-ol
CID 91248377
2-[3-(4-Fluorophenyl)propyl]isoindol-1-ol
CID 91385098
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)isoindol-1-ol
CID 91460333

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate (CID 123703240) is tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate is CC(C)(C)OC(=O)C(c1ccc(Cn2cc3cc(F)c(F)cc3c2O)cc1)C1CCCC1.
What is the InChIKey of tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
The InChIKey is HUHJKTLMCGFUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO3/c1-26(2,3)32-25(31)23(17-6-4-5-7-17)18-10-8-16(9-11-18)14-29-15-19-12-21(27)22(28)13-20(19)24(29)30/h8-13,15,17,23,30H,4-7,14H2,1-3H3.
What are the key properties of tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate?
tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate has a molecular weight of 441.52 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopentyl-2-[4-[(5,6-difluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetate is sourced from PubChem (CID 123703240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).