(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one

C32H35FN2O5 — CID 71156320

IUPAC(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
SMILESCCCCOc1ccc([C@@H]2[C@H](O[C@]3(C)O[C@@H](c4ccccc4)C(C)N(C)C3=O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C32H35FN2O5/c1-5-6-20-38-26-18-12-22(13-19-26)27-29(30(36)35(27)25-16-14-24(33)15-17-25)40-32(3)31(37)34(4)21(2)28(39-32)23-10-8-7-9-11-23/h7-19,21,27-29H,5-6,20H2,1-4H3/t21?,27-,28-,29+,32+/m1/s1
InChIKeyWUJHMLCDUYVWSO-ATOYMUJVSA-N
MW546.64 g/mol
LogP5.81
Rot. Bonds9

About (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one

(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one (PubChem CID 71156320) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one.

Molecular Properties

Compound Name(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
PubChem CID71156320
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
SMILESCCCCOc1ccc([C@@H]2[C@H](O[C@]3(C)O[C@@H](c4ccccc4)C(C)N(C)C3=O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C32H35FN2O5/c1-5-6-20-38-26-18-12-22(13-19-26)27-29(30(36)35(27)25-16-14-24(33)15-17-25)40-32(3)31(37)34(4)21(2)28(39-32)23-10-8-7-9-11-23/h7-19,21,27-29H,5-6,20H2,1-4H3/t21?,27-,28-,29+,32+/m1/s1
InChIKeyWUJHMLCDUYVWSO-ATOYMUJVSA-N
XLogP5.81
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.64
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S,6R)-2-[(2S,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
CID 23250645
(2R,5S,6R)-2-[(2R,3S)-2-(4-bromo-2-butoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one
CID 70994967
4-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]-1-(4-fluorophenyl)-3-phenoxyazetidin-2-one
CID 86298503
(2R)-2-(4-butoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-2H-pyrrol-5-one
CID 7046542
methyl 4-(4-butoxyphenyl)-3-(4-fluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 70951984
(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 23658429
(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 139413530
3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
CID 22252104
5-(4-butoxyphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3887400
3-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl-trimethylazanium bromide
CID 68551312
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)butyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 70916088
1-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-4-(4-methoxyphenyl)azetidin-2-one
CID 67722847

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
The IUPAC name of (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one (CID 71156320) is (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one.
What is the SMILES notation for (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
The canonical SMILES for (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one is CCCCOc1ccc([C@@H]2[C@H](O[C@]3(C)O[C@@H](c4ccccc4)C(C)N(C)C3=O)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
The InChIKey is WUJHMLCDUYVWSO-ATOYMUJVSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-5-6-20-38-26-18-12-22(13-19-26)27-29(30(36)35(27)25-16-14-24(33)15-17-25)40-32(3)31(37)34(4)21(2)28(39-32)23-10-8-7-9-11-23/h7-19,21,27-29H,5-6,20H2,1-4H3/t21?,27-,28-,29+,32+/m1/s1.
What are the key properties of (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one?
(2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one has a molecular weight of 546.64 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-[(2R,3S)-2-(4-butoxyphenyl)-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]oxy-2,4,5-trimethyl-6-phenylmorpholin-3-one is sourced from PubChem (CID 71156320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).