3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one

C22H17Cl2NO2 — CID 58433814

IUPAC3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO2/c1-14(15-6-10-17(23)11-7-15)25-21(26)19-4-2-3-5-20(19)22(25,27)16-8-12-18(24)13-9-16/h2-14,27H,1H3/t14-,22?/m0/s1
InChIKeyJRQUQGPMLDUBPC-XLEXHMCLSA-N
MW398.29 g/mol
LogP5.40
Rot. Bonds3

About 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one

3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one (PubChem CID 58433814) has the molecular formula C22H17Cl2NO2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
PubChem CID58433814
Molecular FormulaC22H17Cl2NO2
Molecular Weight398.29 g/mol
Exact Mass397.06
IUPAC Name3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2NO2/c1-14(15-6-10-17(23)11-7-15)25-21(26)19-4-2-3-5-20(19)22(25,27)16-8-12-18(24)13-9-16/h2-14,27H,1H3/t14-,22?/m0/s1
InChIKeyJRQUQGPMLDUBPC-XLEXHMCLSA-N
XLogP5.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one (CID 58433814) is 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one is C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
The InChIKey is JRQUQGPMLDUBPC-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H17Cl2NO2/c1-14(15-6-10-17(23)11-7-15)25-21(26)19-4-2-3-5-20(19)22(25,27)16-8-12-18(24)13-9-16/h2-14,27H,1H3/t14-,22?/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one?
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one has a molecular weight of 398.29 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one is sourced from PubChem (CID 58433814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).