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

C38H43NO3 — CID 58100386

IUPAC2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)ccc(c23)C1=O
InChIInChI=1S/C38H43NO3/c1-23(2)27-12-10-13-28(24(3)4)34(27)39-35(40)30-15-11-14-29-32(21-20-31(33(29)30)36(39)41)42-26-18-16-25(17-19-26)38(8,9)22-37(5,6)7/h10-21,23-24H,22H2,1-9H3
InChIKeyHLYXVMWDKPFROM-UHFFFAOYSA-N
MW561.77 g/mol
LogP10.39
Rot. Bonds7

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

2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione (PubChem CID 58100386) has the molecular formula C38H43NO3 and a molecular weight of 561.77 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione
PubChem CID58100386
Molecular FormulaC38H43NO3
Molecular Weight561.77 g/mol
Exact Mass561.32
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)ccc(c23)C1=O
InChIInChI=1S/C38H43NO3/c1-23(2)27-12-10-13-28(24(3)4)34(27)39-35(40)30-15-11-14-29-32(21-20-31(33(29)30)36(39)41)42-26-18-16-25(17-19-26)38(8,9)22-37(5,6)7/h10-21,23-24H,22H2,1-9H3
InChIKeyHLYXVMWDKPFROM-UHFFFAOYSA-N
XLogP10.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione (CID 58100386) is 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc3c(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)ccc(c23)C1=O.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione?
The InChIKey is HLYXVMWDKPFROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO3/c1-23(2)27-12-10-13-28(24(3)4)34(27)39-35(40)30-15-11-14-29-32(21-20-31(33(29)30)36(39)41)42-26-18-16-25(17-19-26)38(8,9)22-37(5,6)7/h10-21,23-24H,22H2,1-9H3.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione?
2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione has a molecular weight of 561.77 g/mol, XLogP of 10.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-6-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 58100386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).