2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C27H25N3O4 — CID 15992837

IUPAC2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H25N3O4/c1-4-34-20-15-13-19(14-16-20)29-23(17-9-11-18(12-10-17)28(2)3)24(27(29)33)30-25(31)21-7-5-6-8-22(21)26(30)32/h5-16,23-24H,4H2,1-3H3
InChIKeyGDVJOUKGMKAUQO-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.90
Rot. Bonds6

About 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 15992837) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID15992837
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCCOc1ccc(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H25N3O4/c1-4-34-20-15-13-19(14-16-20)29-23(17-9-11-18(12-10-17)28(2)3)24(27(29)33)30-25(31)21-7-5-6-8-22(21)26(30)32/h5-16,23-24H,4H2,1-3H3
InChIKeyGDVJOUKGMKAUQO-UHFFFAOYSA-N
XLogP3.90
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 15992837) is 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is CCOc1ccc(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is GDVJOUKGMKAUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-34-20-15-13-19(14-16-20)29-23(17-9-11-18(12-10-17)28(2)3)24(27(29)33)30-25(31)21-7-5-6-8-22(21)26(30)32/h5-16,23-24H,4H2,1-3H3.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 455.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 15992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).