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

C26H25ClN2O5 — CID 44595459

IUPAC3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCCCCO)(c2ccc(Cl)cc2)N1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25ClN2O5/c27-21-11-9-20(10-12-21)26(34-18-4-3-17-30)24-6-2-1-5-23(24)25(31)28(26)16-15-19-7-13-22(14-8-19)29(32)33/h1-2,5-14,30H,3-4,15-18H2
InChIKeyRKRLKEJLWMFRQZ-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.94
Rot. Bonds10

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

3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one (PubChem CID 44595459) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one
PubChem CID44595459
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCCCCO)(c2ccc(Cl)cc2)N1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H25ClN2O5/c27-21-11-9-20(10-12-21)26(34-18-4-3-17-30)24-6-2-1-5-23(24)25(31)28(26)16-15-19-7-13-22(14-8-19)29(32)33/h1-2,5-14,30H,3-4,15-18H2
InChIKeyRKRLKEJLWMFRQZ-UHFFFAOYSA-N
XLogP4.94
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-3-(3-hydroxy-2,2-dimethylpropoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595605
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
CID 134463039
2-[2-(4-aminophenyl)ethyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51349564
3-(4-chlorophenyl)-3,5-dimethyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 134463034
2-benzyl-3-[(4-butylphenyl)methoxy]-3-phenylisoindol-1-one
CID 70329811
4-chloro-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]-3-(4-sulfanylphenyl)isoindol-1-one
CID 143917408
2-[(4-bromophenyl)methyl]-3-chloro-3-(4-chlorophenyl)isoindol-1-one
CID 51351393
3-(4-chlorophenyl)-3-methyl-2-[(4-methylphenyl)methyl]isoindol-1-one
CID 134463019
sodium;2-(2-benzyl-3-oxo-1-phenylisoindol-1-yl)oxyethanesulfonic acid;hydride
CID 173150767
(3R)-3-(4-chlorophenyl)-6-(2-hydroxypropan-2-yl)-3-(3-hydroxypropoxy)-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145282973

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one (CID 44595459) is 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one is O=C1c2ccccc2C(OCCCCO)(c2ccc(Cl)cc2)N1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one?
The InChIKey is RKRLKEJLWMFRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c27-21-11-9-20(10-12-21)26(34-18-4-3-17-30)24-6-2-1-5-23(24)25(31)28(26)16-15-19-7-13-22(14-8-19)29(32)33/h1-2,5-14,30H,3-4,15-18H2.
What are the key properties of 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one?
3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one has a molecular weight of 480.95 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(4-hydroxybutoxy)-2-[2-(4-nitrophenyl)ethyl]isoindol-1-one is sourced from PubChem (CID 44595459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).