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

C20H25NO2 — CID 101007844

IUPAC(3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one
SMILESC=C/C=C/[C@H]1C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H25NO2/c1-3-4-10-18-19(15-11-13-17(23-2)14-12-15)21(20(18)22)16-8-6-5-7-9-16/h3-4,10-14,16,18-19H,1,5-9H2,2H3/b10-4+/t18-,19+/m1/s1
InChIKeyQKOGFQOITNCSCK-WOHURHRVSA-N
MW311.43 g/mol
LogP4.27
Rot. Bonds5

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

(3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one (PubChem CID 101007844) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one
PubChem CID101007844
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one
SMILESC=C/C=C/[C@H]1C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H25NO2/c1-3-4-10-18-19(15-11-13-17(23-2)14-12-15)21(20(18)22)16-8-6-5-7-9-16/h3-4,10-14,16,18-19H,1,5-9H2,2H3/b10-4+/t18-,19+/m1/s1
InChIKeyQKOGFQOITNCSCK-WOHURHRVSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one (CID 101007844) is (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one is C=C/C=C/[C@H]1C(=O)N(C2CCCCC2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one?
The InChIKey is QKOGFQOITNCSCK-WOHURHRVSA-N. The full InChI is InChI=1S/C20H25NO2/c1-3-4-10-18-19(15-11-13-17(23-2)14-12-15)21(20(18)22)16-8-6-5-7-9-16/h3-4,10-14,16,18-19H,1,5-9H2,2H3/b10-4+/t18-,19+/m1/s1.
What are the key properties of (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one?
(3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one has a molecular weight of 311.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(1E)-buta-1,3-dienyl]-1-cyclohexyl-4-(4-methoxyphenyl)azetidin-2-one is sourced from PubChem (CID 101007844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).