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

C22H25NO6 — CID 131974475

IUPAC(4S)-4-(3-ethoxy-4-methoxyphenyl)-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(OCC)c1
InChIInChI=1S/C22H25NO6/c1-7-29-17-10-14(8-9-16(17)25-3)20-13(2)22(24)23(20)15-11-18(26-4)21(28-6)19(12-15)27-5/h8-12,20H,2,7H2,1,3-6H3/t20-/m1/s1
InChIKeyYEWLPPFGZOYFGL-HXUWFJFHSA-N
MW399.44 g/mol
LogP3.76
Rot. Bonds8

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

(4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 131974475) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID131974475
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(4S)-4-(3-ethoxy-4-methoxyphenyl)-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(OCC)c1
InChIInChI=1S/C22H25NO6/c1-7-29-17-10-14(8-9-16(17)25-3)20-13(2)22(24)23(20)15-11-18(26-4)21(28-6)19(12-15)27-5/h8-12,20H,2,7H2,1,3-6H3/t20-/m1/s1
InChIKeyYEWLPPFGZOYFGL-HXUWFJFHSA-N
XLogP3.76
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.76
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-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 131974475) is (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-methoxyphenyl)-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(OCC)c1.
What is the InChIKey of (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is YEWLPPFGZOYFGL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25NO6/c1-7-29-17-10-14(8-9-16(17)25-3)20-13(2)22(24)23(20)15-11-18(26-4)21(28-6)19(12-15)27-5/h8-12,20H,2,7H2,1,3-6H3/t20-/m1/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 399.44 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 131974475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).