4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one

C27H24N2O5 — CID 143329738

IUPAC4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one
SMILESO=Nc1cc(-c2ccc(C3CC(O)C/C(=C\O)O3)cc2)ccc1C1CC(=O)N1c1ccccc1
InChIInChI=1S/C27H24N2O5/c30-16-22-13-21(31)14-26(34-22)18-8-6-17(7-9-18)19-10-11-23(24(12-19)28-33)25-15-27(32)29(25)20-4-2-1-3-5-20/h1-12,16,21,25-26,30-31H,13-15H2/b22-16+
InChIKeyRKQNPNJMSSJIQP-CJLVFECKSA-N
MW456.50 g/mol
LogP5.84
Rot. Bonds5

About 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one

4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one (PubChem CID 143329738) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one
PubChem CID143329738
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one
SMILESO=Nc1cc(-c2ccc(C3CC(O)C/C(=C\O)O3)cc2)ccc1C1CC(=O)N1c1ccccc1
InChIInChI=1S/C27H24N2O5/c30-16-22-13-21(31)14-26(34-22)18-8-6-17(7-9-18)19-10-11-23(24(12-19)28-33)25-15-27(32)29(25)20-4-2-1-3-5-20/h1-12,16,21,25-26,30-31H,13-15H2/b22-16+
InChIKeyRKQNPNJMSSJIQP-CJLVFECKSA-N
XLogP5.84
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
CID 71098268
4-(4-bromophenyl)-1-phenylazetidin-2-one
CID 22142286
4-[4-[4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxyphenyl]-1-methyl-3-(4-phenylphenyl)imidazolidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143652022
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
5-[3-(4-fluorophenyl)propyl]-4-[2-hydroxy-4-[4-(6-methyloxan-2-yl)phenyl]phenyl]-3-phenyl-1,3-oxazolidin-2-one
CID 143671641
(3S)-3-hydroxy-5-phenyloxolan-2-one
CID 46197935
(3R,5R)-3-hydroxy-5-phenyloxolan-2-one
CID 11665488
5-(4-bromo-2-phenylmethoxyphenyl)-1-(4-phenylphenyl)pyrrolidin-2-one
CID 143651914
(3S)-2-ethyl-6-[4-[3-hydroxy-4-[4-[3-(4-methylphenyl)propyl]-1,1-dioxo-2-phenylthiazetidin-3-yl]phenyl]phenyl]-3-nitrosooxan-4-ol
CID 143298926
[4-[(4S)-2-oxo-4-(4-prop-2-enylphenyl)azetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 143668979
2-[[3-[4-[(2R,4R,6S)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 6702853

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one?
The IUPAC name of 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one (CID 143329738) is 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one?
The canonical SMILES for 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one is O=Nc1cc(-c2ccc(C3CC(O)C/C(=C\O)O3)cc2)ccc1C1CC(=O)N1c1ccccc1.
What is the InChIKey of 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one?
The InChIKey is RKQNPNJMSSJIQP-CJLVFECKSA-N. The full InChI is InChI=1S/C27H24N2O5/c30-16-22-13-21(31)14-26(34-22)18-8-6-17(7-9-18)19-10-11-23(24(12-19)28-33)25-15-27(32)29(25)20-4-2-1-3-5-20/h1-12,16,21,25-26,30-31H,13-15H2/b22-16+.
What are the key properties of 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one?
4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one has a molecular weight of 456.50 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 143329738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).