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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Related Compounds

2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
Amphotalide
CID 71806
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
2-(4-ethoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 709445
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
N-[3-(dimethylamino)-1,4-dioxo-1,4-dihydronaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 15993462
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
2-(4-Methoxyphenyl)-3-oxo-N-[4-(propan-2-YL)phenyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990960
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
7-{[4-(4-Methoxyphenyl)piperazin-1-yl]carbonyl}-2-propylisoindolin-1-one
CID 16193482
ethyl 4-[4-[(4-ethoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24793793
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9906454

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).