2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione

C38H24N4O6 — CID 139082630

IUPAC2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12.O=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/2C19H12N2O3/c2*22-17-10-9-12-5-1-2-6-13(12)16(17)11-20-21-18(23)14-7-3-4-8-15(14)19(21)24/h2*1-11,22H/b2*20-11+
InChIKeyFLLRKLNCCKCAPR-ITQCFFFZSA-N
MW632.63 g/mol
LogP6.35
Rot. Bonds4

About 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione

2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione (PubChem CID 139082630) has the molecular formula C38H24N4O6 and a molecular weight of 632.63 g/mol. Its IUPAC name is 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
PubChem CID139082630
Molecular FormulaC38H24N4O6
Molecular Weight632.63 g/mol
Exact Mass632.17
IUPAC Name2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12.O=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/2C19H12N2O3/c2*22-17-10-9-12-5-1-2-6-13(12)16(17)11-20-21-18(23)14-7-3-4-8-15(14)19(21)24/h2*1-11,22H/b2*20-11+
InChIKeyFLLRKLNCCKCAPR-ITQCFFFZSA-N
XLogP6.35
TPSA139.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione (CID 139082630) is 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12.O=C1c2ccccc2C(=O)N1/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione?
The InChIKey is FLLRKLNCCKCAPR-ITQCFFFZSA-N. The full InChI is InChI=1S/2C19H12N2O3/c2*22-17-10-9-12-5-1-2-6-13(12)16(17)11-20-21-18(23)14-7-3-4-8-15(14)19(21)24/h2*1-11,22H/b2*20-11+.
What are the key properties of 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione?
2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione has a molecular weight of 632.63 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 139082630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).