(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one

C22H27NO4 — CID 52500380

IUPAC(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one
SMILESCOCCCCN1C(=O)[C@H](Oc2ccccc2C)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C22H27NO4/c1-16-9-4-5-12-19(16)27-21-20(17-10-8-11-18(15-17)26-3)23(22(21)24)13-6-7-14-25-2/h4-5,8-12,15,20-21H,6-7,13-14H2,1-3H3/t20-,21+/m0/s1
InChIKeyXIUAOKDIPLFZOA-LEWJYISDSA-N
MW369.46 g/mol
LogP3.76
Rot. Bonds9

About (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one

(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one (PubChem CID 52500380) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one
PubChem CID52500380
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one
SMILESCOCCCCN1C(=O)[C@H](Oc2ccccc2C)[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C22H27NO4/c1-16-9-4-5-12-19(16)27-21-20(17-10-8-11-18(15-17)26-3)23(22(21)24)13-6-7-14-25-2/h4-5,8-12,15,20-21H,6-7,13-14H2,1-3H3/t20-,21+/m0/s1
InChIKeyXIUAOKDIPLFZOA-LEWJYISDSA-N
XLogP3.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-fluorophenyl)-3-(2-methylphenoxy)azetidin-2-one
CID 3435943
(3S,4R)-3-(3-methoxyphenoxy)-1-(3-methoxypropyl)-4-thiophen-2-ylazetidin-2-one
CID 52909211
4-[(2S,3R)-3-(2-fluorophenoxy)-1-(4-methoxybutyl)-4-oxoazetidin-2-yl]benzonitrile
CID 52909205
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613580
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169888
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6056038
4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 3147683
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4632136
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613599
4-hydroxy-2-(3-methoxyphenyl)-1-(3-methoxypropyl)-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2H-pyrrol-5-one
CID 108613610
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586596

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one (CID 52500380) is (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one is COCCCCN1C(=O)[C@H](Oc2ccccc2C)[C@@H]1c1cccc(OC)c1.
What is the InChIKey of (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one?
The InChIKey is XIUAOKDIPLFZOA-LEWJYISDSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16-9-4-5-12-19(16)27-21-20(17-10-8-11-18(15-17)26-3)23(22(21)24)13-6-7-14-25-2/h4-5,8-12,15,20-21H,6-7,13-14H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one?
(3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one has a molecular weight of 369.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxybutyl)-4-(3-methoxyphenyl)-3-(2-methylphenoxy)azetidin-2-one is sourced from PubChem (CID 52500380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).