2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione

C26H24N2O5 — CID 57283145

IUPAC2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
SMILESCC(C)c1cc(-c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc(C(C)C)c1O
InChIInChI=1S/C26H24N2O5/c1-14(2)21-11-17(12-22(15(3)4)24(21)29)16-5-7-18(8-6-16)27-25(30)20-10-9-19(28(32)33)13-23(20)26(27)31/h5-15,29H,1-4H3
InChIKeySWWVVPWNUOMEFP-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.01
Rot. Bonds5

About 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione

2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione (PubChem CID 57283145) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
PubChem CID57283145
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione
SMILESCC(C)c1cc(-c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc(C(C)C)c1O
InChIInChI=1S/C26H24N2O5/c1-14(2)21-11-17(12-22(15(3)4)24(21)29)16-5-7-18(8-6-16)27-25(30)20-10-9-19(28(32)33)13-23(20)26(27)31/h5-15,29H,1-4H3
InChIKeySWWVVPWNUOMEFP-UHFFFAOYSA-N
XLogP6.01
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.01
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione (CID 57283145) is 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione is CC(C)c1cc(-c2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc2)cc(C(C)C)c1O.
What is the InChIKey of 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione?
The InChIKey is SWWVVPWNUOMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-14(2)21-11-17(12-22(15(3)4)24(21)29)16-5-7-18(8-6-16)27-25(30)20-10-9-19(28(32)33)13-23(20)26(27)31/h5-15,29H,1-4H3.
What are the key properties of 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione?
2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione has a molecular weight of 444.49 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-hydroxy-3,5-di(propan-2-yl)phenyl]phenyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 57283145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).