(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one

C25H23NO — CID 16655982

IUPAC(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO/c1-2-12-22(27)25-24(21-17-10-5-11-18-21)26(25)23(19-13-6-3-7-14-19)20-15-8-4-9-16-20/h2-18,23-25H,1H3/b12-2+/t24-,25+,26?/m1/s1
InChIKeyGECABISPFJPCET-GJRGWSDJSA-N
MW353.47 g/mol
LogP5.35
Rot. Bonds6

About (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one

(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one (PubChem CID 16655982) has the molecular formula C25H23NO and a molecular weight of 353.47 g/mol. Its IUPAC name is (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one
PubChem CID16655982
Molecular FormulaC25H23NO
Molecular Weight353.47 g/mol
Exact Mass353.18
IUPAC Name(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO/c1-2-12-22(27)25-24(21-17-10-5-11-18-21)26(25)23(19-13-6-3-7-14-19)20-15-8-4-9-16-20/h2-18,23-25H,1H3/b12-2+/t24-,25+,26?/m1/s1
InChIKeyGECABISPFJPCET-GJRGWSDJSA-N
XLogP5.35
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3R)-1-benzhydryl-3-(4-fluorophenyl)aziridine-2-carboxylate
CID 101477953
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
CID 11373951
(2R,3R)-N-benzyl-1-[bis(3,5-dimethylphenyl)methyl]-N-methyl-3-phenylaziridine-2-carboxamide
CID 46914370
1-[(2R)-2-phenylaziridin-1-yl]but-2-en-1-one
CID 123139269
(4S,5R)-3-[(E)-but-2-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11806905
(4R,5R)-3-but-2-enoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 91169232
1-phenylpropyl (E)-but-2-enoate
CID 22706710
1-[(2S,3S)-3-phenyl-1-[(1S)-1-phenylethyl]aziridin-2-yl]pentan-1-one
CID 101178317
(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one
CID 13045168
(E)-N-[(2S)-4-oxobutan-2-yl]-N-[(1S)-1-phenylethyl]but-2-enamide
CID 11184518
benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
N-benzhydrylbut-2-enamide
CID 78906490

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one (CID 16655982) is (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one is C/C=C/C(=O)[C@H]1[C@@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one?
The InChIKey is GECABISPFJPCET-GJRGWSDJSA-N. The full InChI is InChI=1S/C25H23NO/c1-2-12-22(27)25-24(21-17-10-5-11-18-21)26(25)23(19-13-6-3-7-14-19)20-15-8-4-9-16-20/h2-18,23-25H,1H3/b12-2+/t24-,25+,26?/m1/s1.
What are the key properties of (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one?
(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one has a molecular weight of 353.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one is sourced from PubChem (CID 16655982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).