2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione

C25H29ClN2O5 — CID 46927983

IUPAC2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H29ClN2O5/c1-18-16-22(28(31)32)21(26)17-23(18)33-15-11-7-5-3-2-4-6-10-14-27-24(29)19-12-8-9-13-20(19)25(27)30/h8-9,12-13,16-17H,2-7,10-11,14-15H2,1H3
InChIKeyNYOSDXZSNLVXHN-UHFFFAOYSA-N
MW472.97 g/mol
LogP6.35
Rot. Bonds13

About 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione

2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione (PubChem CID 46927983) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
PubChem CID46927983
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H29ClN2O5/c1-18-16-22(28(31)32)21(26)17-23(18)33-15-11-7-5-3-2-4-6-10-14-27-24(29)19-12-8-9-13-20(19)25(27)30/h8-9,12-13,16-17H,2-7,10-11,14-15H2,1H3
InChIKeyNYOSDXZSNLVXHN-UHFFFAOYSA-N
XLogP6.35
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 56.35
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
2-[4-(3-methyl-2-nitrophenoxy)butyl]isoindole-1,3-dione
CID 112828307
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
2-[4-(5-bromo-2-methylphenoxy)butyl]isoindole-1,3-dione
CID 155920684
dipotassium;2-[3-(4-fluoro-2-nitrophenoxy)propyl]isoindole-1,3-dione;carbonate
CID 157050689
2-[4-(2-chloro-4-fluorophenoxy)butyl]isoindole-1,3-dione
CID 112787288
2-[3-(3-methyl-4-nitrophenyl)sulfanylpropyl]isoindole-1,3-dione
CID 139959202
2-[12-(4-methyl-2-phenylphenoxy)dodecyl]isoindole-1,3-dione
CID 70494668
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146

Frequently Asked Questions

What is the IUPAC name of 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione?
The IUPAC name of 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione (CID 46927983) is 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione?
The canonical SMILES for 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione is Cc1cc([N+](=O)[O-])c(Cl)cc1OCCCCCCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione?
The InChIKey is NYOSDXZSNLVXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-18-16-22(28(31)32)21(26)17-23(18)33-15-11-7-5-3-2-4-6-10-14-27-24(29)19-12-8-9-13-20(19)25(27)30/h8-9,12-13,16-17H,2-7,10-11,14-15H2,1H3.
What are the key properties of 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione?
2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione has a molecular weight of 472.97 g/mol, XLogP of 6.35, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(5-chloro-2-methyl-4-nitrophenoxy)decyl]isoindole-1,3-dione is sourced from PubChem (CID 46927983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).