(3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one

C26H33NO3Si — CID 70411763

IUPAC(3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one
SMILESCCCC(=O)N1C/C(=C(/C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
InChIInChI=1S/C26H33NO3Si/c1-6-13-24(28)27-18-23(25(27)29)20(2)19-30-31(26(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17H,6,13,18-19H2,1-5H3/b23-20+
InChIKeyWVQJAQRQPWGZCF-BSYVCWPDSA-N
MW435.64 g/mol
LogP4.05
Rot. Bonds7

About (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one

(3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one (PubChem CID 70411763) has the molecular formula C26H33NO3Si and a molecular weight of 435.64 g/mol. Its IUPAC name is (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one.

Molecular Properties

Compound Name(3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one
PubChem CID70411763
Molecular FormulaC26H33NO3Si
Molecular Weight435.64 g/mol
Exact Mass435.22
IUPAC Name(3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one
SMILESCCCC(=O)N1C/C(=C(/C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O
InChIInChI=1S/C26H33NO3Si/c1-6-13-24(28)27-18-23(25(27)29)20(2)19-30-31(26(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17H,6,13,18-19H2,1-5H3/b23-20+
InChIKeyWVQJAQRQPWGZCF-BSYVCWPDSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one?
The IUPAC name of (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one (CID 70411763) is (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one.
What is the SMILES notation for (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one?
The canonical SMILES for (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one is CCCC(=O)N1C/C(=C(/C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O.
What is the InChIKey of (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one?
The InChIKey is WVQJAQRQPWGZCF-BSYVCWPDSA-N. The full InChI is InChI=1S/C26H33NO3Si/c1-6-13-24(28)27-18-23(25(27)29)20(2)19-30-31(26(3,4)5,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-12,14-17H,6,13,18-19H2,1-5H3/b23-20+.
What are the key properties of (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one?
(3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one has a molecular weight of 435.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-butanoyl-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-ylidene]azetidin-2-one is sourced from PubChem (CID 70411763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).