2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione

C30H26N2O6 — CID 118670345

IUPAC2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(O)cc4[N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C30H26N2O6/c1-16(2)19-7-5-8-20(17(3)4)28(19)31-29(34)22-10-6-9-21-25(14-12-23(27(21)22)30(31)35)38-26-13-11-18(33)15-24(26)32(36)37/h5-17,33H,1-4H3
InChIKeyQYJILARIZHSSOX-UHFFFAOYSA-N
MW510.55 g/mol
LogP7.29
Rot. Bonds6

About 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione

2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 118670345) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
PubChem CID118670345
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(O)cc4[N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C30H26N2O6/c1-16(2)19-7-5-8-20(17(3)4)28(19)31-29(34)22-10-6-9-21-25(14-12-23(27(21)22)30(31)35)38-26-13-11-18(33)15-24(26)32(36)37/h5-17,33H,1-4H3
InChIKeyQYJILARIZHSSOX-UHFFFAOYSA-N
XLogP7.29
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione (CID 118670345) is 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(O)cc4[N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QYJILARIZHSSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-16(2)19-7-5-8-20(17(3)4)28(19)31-29(34)22-10-6-9-21-25(14-12-23(27(21)22)30(31)35)38-26-13-11-18(33)15-24(26)32(36)37/h5-17,33H,1-4H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 510.55 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 118670345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).