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

C25H19ClN2O5 — CID 44595606

IUPAC3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19ClN2O5/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/h1-2,5-14,29H,15-17H2
InChIKeyXNNCRNSRGHHNHI-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.12
Rot. Bonds6

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

3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 44595606) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID44595606
Molecular FormulaC25H19ClN2O5
Molecular Weight462.89 g/mol
Exact Mass462.10
IUPAC Name3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19ClN2O5/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/h1-2,5-14,29H,15-17H2
InChIKeyXNNCRNSRGHHNHI-UHFFFAOYSA-N
XLogP4.12
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 44595606) is 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(OCC#CCO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is XNNCRNSRGHHNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/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/h1-2,5-14,29H,15-17H2.
What are the key properties of 3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-(4-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 462.89 g/mol, XLogP of 4.12, 6 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-hydroxybut-2-ynoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).