3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

C25H21ClN2O5 — CID 44595462

IUPAC3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21ClN2O5/c26-20-11-9-19(10-12-20)25(33-16-4-3-15-29)23-6-2-1-5-22(23)24(30)27(25)17-18-7-13-21(14-8-18)28(31)32/h1-14,29H,15-17H2/b4-3-
InChIKeyZSXCWVPXSODIRG-ARJAWSKDSA-N
MW464.91 g/mol
LogP4.67
Rot. Bonds8

About 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 44595462) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID44595462
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21ClN2O5/c26-20-11-9-19(10-12-20)25(33-16-4-3-15-29)23-6-2-1-5-22(23)24(30)27(25)17-18-7-13-21(14-8-18)28(31)32/h1-14,29H,15-17H2/b4-3-
InChIKeyZSXCWVPXSODIRG-ARJAWSKDSA-N
XLogP4.67
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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~{R})-4-chloranyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 86763270
3-(4-Chlorophenyl)-3-(3-hydroxycyclopentyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 11591070
(+/-)-trans-3-(4-Chlorophenyl)-3-(5-hydroxycyclooctyloxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 44595463
3-(4-Chloro-phenyl)-3-(3-hydroxy-2,2-dimethyl-propoxy)-2-(4-nitro-benzyl)-2,3-dihydro-isoindol-1-one
CID 44595605
3-(4-Chlorophenyl)-3-(4-hydroxybut-2-ynyloxy)-2-(4-nitrobenzyl)-2,3 dihydroisoindol-1-one
CID 44595606
US8618158, Ncl-00010496
CID 44595608
5-Tert-butyl-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595609
3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-5-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595744
3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-4-methyl-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595745
US8618158, Ncl-00013774
CID 44595746
(+/-)-3-(4-Bromophenyl)-3-(4-hydroxybutoxy)-2-(4-nitrobenzyl)isoindolin-1-one
CID 51350514
3-(4-Chlorophenyl)-3-(4-hydroxymethylbenzyloxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one
CID 51350515

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 44595462) is 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(OC/C=C\CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is ZSXCWVPXSODIRG-ARJAWSKDSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c26-20-11-9-19(10-12-20)25(33-16-4-3-15-29)23-6-2-1-5-22(23)24(30)27(25)17-18-7-13-21(14-8-18)28(31)32/h1-14,29H,15-17H2/b4-3-.
What are the key properties of 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 464.91 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(Z)-4-hydroxybut-2-enoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).