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

C24H27ClN2O5 — CID 46927980

IUPAC2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27ClN2O5/c25-18-13-14-22(21(17-18)27(30)31)32-16-10-6-4-2-1-3-5-9-15-26-23(28)19-11-7-8-12-20(19)24(26)29/h7-8,11-14,17H,1-6,9-10,15-16H2
InChIKeyLPTIRFSXQGBGPI-UHFFFAOYSA-N
MW458.94 g/mol
LogP6.04
Rot. Bonds13

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

2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione (PubChem CID 46927980) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione
PubChem CID46927980
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27ClN2O5/c25-18-13-14-22(21(17-18)27(30)31)32-16-10-6-4-2-1-3-5-9-15-26-23(28)19-11-7-8-12-20(19)24(26)29/h7-8,11-14,17H,1-6,9-10,15-16H2
InChIKeyLPTIRFSXQGBGPI-UHFFFAOYSA-N
XLogP6.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione?
The IUPAC name of 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione (CID 46927980) is 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione?
The canonical SMILES for 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCCCCCCCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione?
The InChIKey is LPTIRFSXQGBGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c25-18-13-14-22(21(17-18)27(30)31)32-16-10-6-4-2-1-3-5-9-15-26-23(28)19-11-7-8-12-20(19)24(26)29/h7-8,11-14,17H,1-6,9-10,15-16H2.
What are the key properties of 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione?
2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione has a molecular weight of 458.94 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-chloro-2-nitrophenoxy)decyl]isoindole-1,3-dione is sourced from PubChem (CID 46927980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).