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

C26H25Cl2NO3 — CID 51350512

IUPAC3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2NO3/c1-18(19-8-12-21(27)13-9-19)29-25(31)23-6-2-3-7-24(23)26(29,32-17-5-4-16-30)20-10-14-22(28)15-11-20/h2-3,6-15,18,30H,4-5,16-17H2,1H3/t18-,26?/m0/s1
InChIKeyFZKHQGZQDYPRLF-MDYZWHIJSA-N
MW470.40 g/mol
LogP6.20
Rot. Bonds8

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

3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one (PubChem CID 51350512) has the molecular formula C26H25Cl2NO3 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one
PubChem CID51350512
Molecular FormulaC26H25Cl2NO3
Molecular Weight470.40 g/mol
Exact Mass469.12
IUPAC Name3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2NO3/c1-18(19-8-12-21(27)13-9-19)29-25(31)23-6-2-3-7-24(23)26(29,32-17-5-4-16-30)20-10-14-22(28)15-11-20/h2-3,6-15,18,30H,4-5,16-17H2,1H3/t18-,26?/m0/s1
InChIKeyFZKHQGZQDYPRLF-MDYZWHIJSA-N
XLogP6.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3~{R})-3-(4-chlorophenyl)-2-[(4-ethynylphenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135281739
2-[2-(4-chlorophenyl)ethyl]-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 5002944
3-(4-Chloro-phenyl)-3-(3-hydroxy-2,2-dimethyl-propoxy)-2-(4-nitro-benzyl)-2,3-dihydro-isoindol-1-one
CID 44595605
US8618158, Ncl-00010492
CID 56661671
US8618158, Ncl-00010493
CID 56672033
US10544132, Example 16
CID 135281465
US10544132, Example 1
CID 135281635
US10544132, Example 2
CID 135281669
(3R)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 145765584
2-[(2-chlorophenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 5307375
US11236047, Example 98
CID 135281416
US11236047, Example 88
CID 135281674

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one (CID 51350512) is 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one is C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one?
The InChIKey is FZKHQGZQDYPRLF-MDYZWHIJSA-N. The full InChI is InChI=1S/C26H25Cl2NO3/c1-18(19-8-12-21(27)13-9-19)29-25(31)23-6-2-3-7-24(23)26(29,32-17-5-4-16-30)20-10-14-22(28)15-11-20/h2-3,6-15,18,30H,4-5,16-17H2,1H3/t18-,26?/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one?
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one has a molecular weight of 470.40 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)isoindol-1-one is sourced from PubChem (CID 51350512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).