(3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one

C20H21F2NO4 — CID 52500477

IUPAC(3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one
SMILESCCOCCN1C(=O)[C@@H](Oc2ccccc2OC)[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO4/c1-3-26-11-10-23-18(14-9-8-13(21)12-15(14)22)19(20(23)24)27-17-7-5-4-6-16(17)25-2/h4-9,12,18-19H,3,10-11H2,1-2H3/t18-,19+/m1/s1
InChIKeyUGHUXPBCKKOLQH-MOPGFXCFSA-N
MW377.39 g/mol
LogP3.34
Rot. Bonds8

About (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one

(3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one (PubChem CID 52500477) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one
PubChem CID52500477
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name(3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one
SMILESCCOCCN1C(=O)[C@@H](Oc2ccccc2OC)[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C20H21F2NO4/c1-3-26-11-10-23-18(14-9-8-13(21)12-15(14)22)19(20(23)24)27-17-7-5-4-6-16(17)25-2/h4-9,12,18-19H,3,10-11H2,1-2H3/t18-,19+/m1/s1
InChIKeyUGHUXPBCKKOLQH-MOPGFXCFSA-N
XLogP3.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one (CID 52500477) is (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one is CCOCCN1C(=O)[C@@H](Oc2ccccc2OC)[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one?
The InChIKey is UGHUXPBCKKOLQH-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21F2NO4/c1-3-26-11-10-23-18(14-9-8-13(21)12-15(14)22)19(20(23)24)27-17-7-5-4-6-16(17)25-2/h4-9,12,18-19H,3,10-11H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one?
(3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one has a molecular weight of 377.39 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-difluorophenyl)-1-(2-ethoxyethyl)-3-(2-methoxyphenoxy)azetidin-2-one is sourced from PubChem (CID 52500477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).