2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one

C26H22ClNO3 — CID 67186785

IUPAC2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one
SMILESO=C1c2ccccc2C(OC2C=CC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H22ClNO3/c27-20-12-10-19(11-13-20)26(31-22-15-14-21(29)16-22)24-9-5-4-8-23(24)25(30)28(26)17-18-6-2-1-3-7-18/h1-15,21-22,29H,16-17H2
InChIKeyKPBNGPMEKAVOEK-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.90
Rot. Bonds5

About 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one

2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one (PubChem CID 67186785) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one
PubChem CID67186785
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one
SMILESO=C1c2ccccc2C(OC2C=CC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
InChIInChI=1S/C26H22ClNO3/c27-20-12-10-19(11-13-20)26(31-22-15-14-21(29)16-22)24-9-5-4-8-23(24)25(30)28(26)17-18-6-2-1-3-7-18/h1-15,21-22,29H,16-17H2
InChIKeyKPBNGPMEKAVOEK-UHFFFAOYSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one (CID 67186785) is 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one is O=C1c2ccccc2C(OC2C=CC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one?
The InChIKey is KPBNGPMEKAVOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c27-20-12-10-19(11-13-20)26(31-22-15-14-21(29)16-22)24-9-5-4-8-23(24)25(30)28(26)17-18-6-2-1-3-7-18/h1-15,21-22,29H,16-17H2.
What are the key properties of 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one?
2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one has a molecular weight of 431.92 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-chlorophenyl)-3-(4-hydroxycyclopent-2-en-1-yl)oxyisoindol-1-one is sourced from PubChem (CID 67186785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).