[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone

C22H17FN2O4 — CID 133487492

IUPAC[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CC(O)(c3ccc(F)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN2O4/c23-18-9-7-17(8-10-18)22(27)13-24(14-22)19-11-6-16(12-20(19)25(28)29)21(26)15-4-2-1-3-5-15/h1-12,27H,13-14H2
InChIKeyZPRLYQGGKYATPB-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.67
Rot. Bonds5

About [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 133487492) has the molecular formula C22H17FN2O4 and a molecular weight of 392.39 g/mol. Its IUPAC name is [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID133487492
Molecular FormulaC22H17FN2O4
Molecular Weight392.39 g/mol
Exact Mass392.12
IUPAC Name[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CC(O)(c3ccc(F)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H17FN2O4/c23-18-9-7-17(8-10-18)22(27)13-24(14-22)19-11-6-16(12-20(19)25(28)29)21(26)15-4-2-1-3-5-15/h1-12,27H,13-14H2
InChIKeyZPRLYQGGKYATPB-UHFFFAOYSA-N
XLogP3.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-phenylmethanone
CID 15205892
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
5-(4-fluorobenzoyl)-2-nitrobenzaldehyde
CID 22405661
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 133487492) is [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CC(O)(c3ccc(F)cc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is ZPRLYQGGKYATPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O4/c23-18-9-7-17(8-10-18)22(27)13-24(14-22)19-11-6-16(12-20(19)25(28)29)21(26)15-4-2-1-3-5-15/h1-12,27H,13-14H2.
What are the key properties of [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 392.39 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 133487492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).