3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one

C26H21Cl2NO3 — CID 44595318

IUPAC3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one
SMILESO=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2NO3/c27-19-9-5-17(6-10-19)16-29-25(31)23-3-1-2-4-24(23)26(29,18-7-11-20(28)12-8-18)32-22-14-13-21(30)15-22/h1-14,21-22,30H,15-16H2/t21-,22+,26?/m1/s1
InChIKeyMJJNPXJROOAUIR-SGNGHUOJSA-N
MW466.36 g/mol
LogP5.56
Rot. Bonds5

About 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one

3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one (PubChem CID 44595318) has the molecular formula C26H21Cl2NO3 and a molecular weight of 466.36 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one
PubChem CID44595318
Molecular FormulaC26H21Cl2NO3
Molecular Weight466.36 g/mol
Exact Mass465.09
IUPAC Name3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one
SMILESO=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2NO3/c27-19-9-5-17(6-10-19)16-29-25(31)23-3-1-2-4-24(23)26(29,18-7-11-20(28)12-8-18)32-22-14-13-21(30)15-22/h1-14,21-22,30H,15-16H2/t21-,22+,26?/m1/s1
InChIKeyMJJNPXJROOAUIR-SGNGHUOJSA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 55.56
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 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one (CID 44595318) is 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one is O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one?
The InChIKey is MJJNPXJROOAUIR-SGNGHUOJSA-N. The full InChI is InChI=1S/C26H21Cl2NO3/c27-19-9-5-17(6-10-19)16-29-25(31)23-3-1-2-4-24(23)26(29,18-7-11-20(28)12-8-18)32-22-14-13-21(30)15-22/h1-14,21-22,30H,15-16H2/t21-,22+,26?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one?
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one has a molecular weight of 466.36 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxyisoindol-1-one is sourced from PubChem (CID 44595318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).