(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one

C21H14Cl2N4O4 — CID 135463542

IUPAC(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one
SMILESO=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O4/c22-12-1-6-15(7-2-12)26-20(19(23)21(26)29)17-11-14(5-10-18(17)28)25-24-13-3-8-16(9-4-13)27(30)31/h1-11,19-20,28H/b25-24+/t19-,20+/m0/s1
InChIKeyMRATWVRXFDCVEG-QQIVJABXSA-N
MW457.27 g/mol
LogP6.06
Rot. Bonds5

About (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one

(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one (PubChem CID 135463542) has the molecular formula C21H14Cl2N4O4 and a molecular weight of 457.27 g/mol. Its IUPAC name is (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one
PubChem CID135463542
Molecular FormulaC21H14Cl2N4O4
Molecular Weight457.27 g/mol
Exact Mass456.04
IUPAC Name(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one
SMILESO=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2N4O4/c22-12-1-6-15(7-2-12)26-20(19(23)21(26)29)17-11-14(5-10-18(17)28)25-24-13-3-8-16(9-4-13)27(30)31/h1-11,19-20,28H/b25-24+/t19-,20+/m0/s1
InChIKeyMRATWVRXFDCVEG-QQIVJABXSA-N
XLogP6.06
TPSA108.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.27
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyphenyl)-3-(4-nitrophenyl)-1,3-oxazetidin-2-one
CID 139218927
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
1-[4-[(4-nitrophenyl)diazenyl]phenyl]pyrrole-2,5-dione
CID 101057085
2-hydroxy-4-[(4-nitrophenyl)diazenyl]benzaldehyde
CID 155663799
CID 70381437
CID 70381437
(4E)-1-(4-chlorophenyl)-4-[(2-hydroxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 6529785
3,4,6-trichloro-2-[(4-nitrophenyl)diazenyl]phenol
CID 136695318
2,6-dibromo-4-[(4-nitrophenyl)diazenyl]phenol
CID 135612765
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
2-[(2R,3S)-1-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847854
1-chloro-4-nitrobenzene;ethane
CID 90737802
5,11,17,23,29-pentakis[(4-nitrophenyl)diazenyl]hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-31,32,33,34,35-pentol
CID 177492854

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one (CID 135463542) is (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one is O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one?
The InChIKey is MRATWVRXFDCVEG-QQIVJABXSA-N. The full InChI is InChI=1S/C21H14Cl2N4O4/c22-12-1-6-15(7-2-12)26-20(19(23)21(26)29)17-11-14(5-10-18(17)28)25-24-13-3-8-16(9-4-13)27(30)31/h1-11,19-20,28H/b25-24+/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one?
(3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one has a molecular weight of 457.27 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-chloro-1-(4-chlorophenyl)-4-[2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]azetidin-2-one is sourced from PubChem (CID 135463542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).