1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one

C22H18N2O4 — CID 12509594

IUPAC1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
SMILESCc1ccc(N2C(=O)C(Oc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O4/c1-15-7-11-17(12-8-15)23-20(16-9-13-18(14-10-16)24(26)27)21(22(23)25)28-19-5-3-2-4-6-19/h2-14,20-21H,1H3
InChIKeyCSMCEUNPUFKFLO-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one

1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one (PubChem CID 12509594) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
PubChem CID12509594
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one
SMILESCc1ccc(N2C(=O)C(Oc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H18N2O4/c1-15-7-11-17(12-8-15)23-20(16-9-13-18(14-10-16)24(26)27)21(22(23)25)28-19-5-3-2-4-6-19/h2-14,20-21H,1H3
InChIKeyCSMCEUNPUFKFLO-UHFFFAOYSA-N
XLogP4.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-aminophenyl)-1-(4-methylphenyl)-3-phenoxyazetidin-2-one
CID 12509595
[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
CID 10645988
(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one
CID 11523958
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(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
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522
(3S,4S,5S)-4-methoxycarbonyl-5-(4-nitrophenyl)-2-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 11069031
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one?
The IUPAC name of 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one (CID 12509594) is 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one is Cc1ccc(N2C(=O)C(Oc3ccccc3)C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one?
The InChIKey is CSMCEUNPUFKFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-15-7-11-17(12-8-15)23-20(16-9-13-18(14-10-16)24(26)27)21(22(23)25)28-19-5-3-2-4-6-19/h2-14,20-21H,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one?
1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one has a molecular weight of 374.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 12509594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).