2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione

C24H18N2O4 — CID 134927133

IUPAC2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)N2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O4/c1-30-17-13-11-16(12-14-17)22(27)21-20(15-7-3-2-4-8-15)25(21)26-23(28)18-9-5-6-10-19(18)24(26)29/h2-14,20-21H,1H3/t20-,21+,25?/m1/s1
InChIKeyYFBJJATYCNHLQT-GJAAFAAWSA-N
MW398.42 g/mol
LogP3.51
Rot. Bonds5

About 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione

2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 134927133) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
PubChem CID134927133
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)N2N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O4/c1-30-17-13-11-16(12-14-17)22(27)21-20(15-7-3-2-4-8-15)25(21)26-23(28)18-9-5-6-10-19(18)24(26)29/h2-14,20-21H,1H3/t20-,21+,25?/m1/s1
InChIKeyYFBJJATYCNHLQT-GJAAFAAWSA-N
XLogP3.51
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
CID 11186331
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione
CID 132572475
(3R,4R)-4-benzoyl-1-(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101178816
1-benzoyl-4-(4-methoxybenzoyl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23903316
2-(4-methoxyphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 118560901
[(5R,6R,7S)-5-(4-methoxyphenyl)-7-phenyl-1,2,3,5,6,7-hexahydropyrazolo[1,2-a]pyrazol-6-yl]-phenylmethanone
CID 164685632
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102597639
4-(4-methoxybenzoyl)-1-N,5-bis(4-methylphenyl)-3-phenylpyrrolidine-1,2-dicarboxamide
CID 23933335
[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]-phenylmethanone
CID 6348954
4-benzoyl-1-(2-methoxyacetyl)-5-(4-methoxyphenyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 23932091

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione (CID 134927133) is 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione is COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)N2N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is YFBJJATYCNHLQT-GJAAFAAWSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-30-17-13-11-16(12-14-17)22(27)21-20(15-7-3-2-4-8-15)25(21)26-23(28)18-9-5-6-10-19(18)24(26)29/h2-14,20-21H,1H3/t20-,21+,25?/m1/s1.
What are the key properties of 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione?
2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 398.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134927133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).