5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one

C27H35NO6 — CID 118964900

IUPAC5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one
SMILESCOc1c(O)ccc(-c2ccc3c(c2)CNC3=O)c1OCC(C)(C)OC(C)(OC)C1CCCC1
InChIInChI=1S/C27H35NO6/c1-26(2,34-27(3,32-5)19-8-6-7-9-19)16-33-23-20(12-13-22(29)24(23)31-4)17-10-11-21-18(14-17)15-28-25(21)30/h10-14,19,29H,6-9,15-16H2,1-5H3,(H,28,30)
InChIKeyGJTNKGVTXSFYOS-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.04
Rot. Bonds9

About 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one

5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one (PubChem CID 118964900) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one
PubChem CID118964900
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one
SMILESCOc1c(O)ccc(-c2ccc3c(c2)CNC3=O)c1OCC(C)(C)OC(C)(OC)C1CCCC1
InChIInChI=1S/C27H35NO6/c1-26(2,34-27(3,32-5)19-8-6-7-9-19)16-33-23-20(12-13-22(29)24(23)31-4)17-10-11-21-18(14-17)15-28-25(21)30/h10-14,19,29H,6-9,15-16H2,1-5H3,(H,28,30)
InChIKeyGJTNKGVTXSFYOS-UHFFFAOYSA-N
XLogP5.04
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one (CID 118964900) is 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one is COc1c(O)ccc(-c2ccc3c(c2)CNC3=O)c1OCC(C)(C)OC(C)(OC)C1CCCC1.
What is the InChIKey of 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is GJTNKGVTXSFYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-26(2,34-27(3,32-5)19-8-6-7-9-19)16-33-23-20(12-13-22(29)24(23)31-4)17-10-11-21-18(14-17)15-28-25(21)30/h10-14,19,29H,6-9,15-16H2,1-5H3,(H,28,30).
What are the key properties of 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one?
5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 469.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(1-cyclopentyl-1-methoxyethoxy)-2-methylpropoxy]-4-hydroxy-3-methoxyphenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 118964900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).