(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one

C17H19NO2 — CID 100932719

IUPAC(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=C/C=C/C1[C@@H](CC=C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H19NO2/c1-4-6-8-16-15(7-5-2)17(19)18(16)13-9-11-14(20-3)12-10-13/h4-6,8-12,15-16H,1-2,7H2,3H3/b8-6+/t15-,16?/m1/s1
InChIKeyRSMLPRFLKXRUJJ-BCTALLOFSA-N
MW269.34 g/mol
LogP3.34
Rot. Bonds6

About (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one

(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one (PubChem CID 100932719) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
PubChem CID100932719
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=C/C=C/C1[C@@H](CC=C)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C17H19NO2/c1-4-6-8-16-15(7-5-2)17(19)18(16)13-9-11-14(20-3)12-10-13/h4-6,8-12,15-16H,1-2,7H2,3H3/b8-6+/t15-,16?/m1/s1
InChIKeyRSMLPRFLKXRUJJ-BCTALLOFSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(3S,4S)-4-(1-hydroxy-3-trimethylsilylprop-2-ynyl)-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 10736177
3-[(dimethylamino)methyl]-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]azetidin-2-one
CID 14735331
methyl (E)-3-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-ynylazetidin-2-yl]prop-2-enoate
CID 10590255
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
4-ethenyl-1-(4-methoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 68943315
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The IUPAC name of (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one (CID 100932719) is (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The canonical SMILES for (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one is C=C/C=C/C1[C@@H](CC=C)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
The InChIKey is RSMLPRFLKXRUJJ-BCTALLOFSA-N. The full InChI is InChI=1S/C17H19NO2/c1-4-6-8-16-15(7-5-2)17(19)18(16)13-9-11-14(20-3)12-10-13/h4-6,8-12,15-16H,1-2,7H2,3H3/b8-6+/t15-,16?/m1/s1.
What are the key properties of (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one?
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one has a molecular weight of 269.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one is sourced from PubChem (CID 100932719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).