[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate

C25H27NO4 — CID 44549232

IUPAC[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESC=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H27NO4/c1-3-4-6-11-23(27)26-17-22(25(26)29)18(2)30-24(28)16-19-12-14-21(15-13-19)20-9-7-5-8-10-20/h3,5,7-10,12-15,18,22H,1,4,6,11,16-17H2,2H3/t18-,22+/m1/s1
InChIKeyJAGXXIJCMPVOFC-GCJKJVERSA-N
MW405.49 g/mol
LogP4.17
Rot. Bonds9

About [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate

[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (PubChem CID 44549232) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
PubChem CID44549232
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate
SMILESC=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O
InChIInChI=1S/C25H27NO4/c1-3-4-6-11-23(27)26-17-22(25(26)29)18(2)30-24(28)16-19-12-14-21(15-13-19)20-9-7-5-8-10-20/h3,5,7-10,12-15,18,22H,1,4,6,11,16-17H2,2H3/t18-,22+/m1/s1
InChIKeyJAGXXIJCMPVOFC-GCJKJVERSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate (CID 44549232) is [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is C=CCCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)Cc2ccc(-c3ccccc3)cc2)C1=O.
What is the InChIKey of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is JAGXXIJCMPVOFC-GCJKJVERSA-N. The full InChI is InChI=1S/C25H27NO4/c1-3-4-6-11-23(27)26-17-22(25(26)29)18(2)30-24(28)16-19-12-14-21(15-13-19)20-9-7-5-8-10-20/h3,5,7-10,12-15,18,22H,1,4,6,11,16-17H2,2H3/t18-,22+/m1/s1.
What are the key properties of [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate?
[(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 405.49 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3S)-1-hex-5-enoyl-2-oxoazetidin-3-yl]ethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 44549232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).