(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one

C22H18N2O5 — CID 11523958

IUPAC(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O5/c1-28-16-13-11-15(12-14-16)23-20(18-9-5-6-10-19(18)24(26)27)21(22(23)25)29-17-7-3-2-4-8-17/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyBYOCWQRQXVLHCP-RTWAWAEBSA-N
MW390.40 g/mol
LogP4.14
Rot. Bonds6

About (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one

(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one (PubChem CID 11523958) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one
PubChem CID11523958
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H18N2O5/c1-28-16-13-11-15(12-14-16)23-20(18-9-5-6-10-19(18)24(26)27)21(22(23)25)29-17-7-3-2-4-8-17/h2-14,20-21H,1H3/t20-,21+/m1/s1
InChIKeyBYOCWQRQXVLHCP-RTWAWAEBSA-N
XLogP4.14
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
CID 12509594
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
ethyl 4-[(2R,3R)-3-(4-methoxyphenoxy)-2-(2-methoxyphenyl)-4-oxoazetidin-1-yl]benzoate
CID 1314163
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
4-[(2S,3R)-2-(2-hydroxyphenyl)-4-oxo-3-phenoxyazetidin-1-yl]benzoic acid
CID 54498829
5-(3-methoxyphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3788587
2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid
CID 67664454
N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one (CID 11523958) is (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one is COc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one?
The InChIKey is BYOCWQRQXVLHCP-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-28-16-13-11-15(12-14-16)23-20(18-9-5-6-10-19(18)24(26)27)21(22(23)25)29-17-7-3-2-4-8-17/h2-14,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one?
(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one has a molecular weight of 390.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 11523958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).