2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione

C31H24N2O4 — CID 66561088

IUPAC2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione
SMILESCN(C)c1ccc(N2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C31H24N2O4/c1-32(2)20-13-15-21(16-14-20)33-27(30(31(33)36)37-22-8-4-3-5-9-22)19-12-17-25-26(18-19)29(35)24-11-7-6-10-23(24)28(25)34/h3-18,27,30H,1-2H3
InChIKeyVEWLEYNGNPKGNN-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.06
Rot. Bonds5

About 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione

2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione (PubChem CID 66561088) has the molecular formula C31H24N2O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione
PubChem CID66561088
Molecular FormulaC31H24N2O4
Molecular Weight488.54 g/mol
Exact Mass488.17
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione
SMILESCN(C)c1ccc(N2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C31H24N2O4/c1-32(2)20-13-15-21(16-14-20)33-27(30(31(33)36)37-22-8-4-3-5-9-22)19-12-17-25-26(18-19)29(35)24-11-7-6-10-23(24)28(25)34/h3-18,27,30H,1-2H3
InChIKeyVEWLEYNGNPKGNN-UHFFFAOYSA-N
XLogP5.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione (CID 66561088) is 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione is CN(C)c1ccc(N2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione?
The InChIKey is VEWLEYNGNPKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O4/c1-32(2)20-13-15-21(16-14-20)33-27(30(31(33)36)37-22-8-4-3-5-9-22)19-12-17-25-26(18-19)29(35)24-11-7-6-10-23(24)28(25)34/h3-18,27,30H,1-2H3.
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione?
2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione has a molecular weight of 488.54 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-4-oxo-3-phenoxyazetidin-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 66561088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).