(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C21H23NO6 — CID 131974476

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO6/c1-12-19(13-7-8-15(24-2)16(9-13)25-3)22(21(12)23)14-10-17(26-4)20(28-6)18(11-14)27-5/h7-11,19H,1H2,2-6H3/t19-/m1/s1
InChIKeyYAXSICBLXBDINR-LJQANCHMSA-N
MW385.42 g/mol
LogP3.37
Rot. Bonds7

About (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 131974476) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID131974476
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H23NO6/c1-12-19(13-7-8-15(24-2)16(9-13)25-3)22(21(12)23)14-10-17(26-4)20(28-6)18(11-14)27-5/h7-11,19H,1H2,2-6H3/t19-/m1/s1
InChIKeyYAXSICBLXBDINR-LJQANCHMSA-N
XLogP3.37
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 131974476) is (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is YAXSICBLXBDINR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12-19(13-7-8-15(24-2)16(9-13)25-3)22(21(12)23)14-10-17(26-4)20(28-6)18(11-14)27-5/h7-11,19H,1H2,2-6H3/t19-/m1/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 385.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 131974476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).