2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione

C24H21NO4 — CID 126641641

IUPAC2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(O)C3=O)cc1
InChIInChI=1S/C24H21NO4/c1-24(2,3)29-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(26)25(28)23(20)27/h4-14,28H,1-3H3/b10-7+
InChIKeyCRMUDTYDBPRBRF-JXMROGBWSA-N
MW387.44 g/mol
LogP5.17
Rot. Bonds3

About 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione

2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 126641641) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID126641641
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(O)C3=O)cc1
InChIInChI=1S/C24H21NO4/c1-24(2,3)29-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(26)25(28)23(20)27/h4-14,28H,1-3H3/b10-7+
InChIKeyCRMUDTYDBPRBRF-JXMROGBWSA-N
XLogP5.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione (CID 126641641) is 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione is CC(C)(C)Oc1ccc(/C=C/c2ccc3c4c(cccc24)C(=O)N(O)C3=O)cc1.
What is the InChIKey of 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is CRMUDTYDBPRBRF-JXMROGBWSA-N. The full InChI is InChI=1S/C24H21NO4/c1-24(2,3)29-17-12-8-15(9-13-17)7-10-16-11-14-20-21-18(16)5-4-6-19(21)22(26)25(28)23(20)27/h4-14,28H,1-3H3/b10-7+.
What are the key properties of 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione?
2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 387.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 126641641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).