3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one

C25H23BrN2O5 — CID 51350514

IUPAC3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23BrN2O5/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,3-4,15-17H2
InChIKeyRGEFVEQIUYNOMK-UHFFFAOYSA-N
MW511.37 g/mol
LogP5.00
Rot. Bonds9

About 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one

3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one (PubChem CID 51350514) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
PubChem CID51350514
Molecular FormulaC25H23BrN2O5
Molecular Weight511.37 g/mol
Exact Mass510.08
IUPAC Name3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
SMILESO=C1c2ccccc2C(OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H23BrN2O5/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,3-4,15-17H2
InChIKeyRGEFVEQIUYNOMK-UHFFFAOYSA-N
XLogP5.00
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 55.00
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

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CID 44595605
CID 44595605
CID 44595606
CID 44595606
CID 51350651
CID 51350651
CID 51350652
CID 51350652
CID 51350653
CID 51350653
CID 53318519
CID 53318519
CID 53318520
CID 53318520
CID 53322462
CID 53322462
CID 56658037
CID 56658037
CID 25227848
CID 25227848

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one (CID 51350514) is 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one is O=C1c2ccccc2C(OCCCCO)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
The InChIKey is RGEFVEQIUYNOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5/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,3-4,15-17H2.
What are the key properties of 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one?
3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one has a molecular weight of 511.37 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-hydroxybutoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one is sourced from PubChem (CID 51350514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).