2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid

C24H19ClN2O6 — CID 67664454

IUPAC2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid
SMILESCC(c1ccccc1C(=O)O)N1C(=O)C(Oc2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN2O6/c1-14(17-6-2-3-7-18(17)24(29)30)26-21(19-8-4-5-9-20(19)27(31)32)22(23(26)28)33-16-12-10-15(25)11-13-16/h2-14,21-22H,1H3,(H,29,30)
InChIKeyMYHUBCQKZSAPJV-UHFFFAOYSA-N
MW466.88 g/mol
LogP5.04
Rot. Bonds7

About 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid

2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid (PubChem CID 67664454) has the molecular formula C24H19ClN2O6 and a molecular weight of 466.88 g/mol. Its IUPAC name is 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid
PubChem CID67664454
Molecular FormulaC24H19ClN2O6
Molecular Weight466.88 g/mol
Exact Mass466.09
IUPAC Name2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid
SMILESCC(c1ccccc1C(=O)O)N1C(=O)C(Oc2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H19ClN2O6/c1-14(17-6-2-3-7-18(17)24(29)30)26-21(19-8-4-5-9-20(19)27(31)32)22(23(26)28)33-16-12-10-15(25)11-13-16/h2-14,21-22H,1H3,(H,29,30)
InChIKeyMYHUBCQKZSAPJV-UHFFFAOYSA-N
XLogP5.04
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.88
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid (CID 67664454) is 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid is CC(c1ccccc1C(=O)O)N1C(=O)C(Oc2ccc(Cl)cc2)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid?
The InChIKey is MYHUBCQKZSAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O6/c1-14(17-6-2-3-7-18(17)24(29)30)26-21(19-8-4-5-9-20(19)27(31)32)22(23(26)28)33-16-12-10-15(25)11-13-16/h2-14,21-22H,1H3,(H,29,30).
What are the key properties of 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid?
2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid has a molecular weight of 466.88 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-chlorophenoxy)-2-(2-nitrophenyl)-4-oxoazetidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 67664454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).