(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one

C28H29NO3 — CID 71098268

IUPAC(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
SMILESC[C@H]1C[C@@H](C)O[C@@H](c2ccc(-c3ccc([C@@H]4CC(=O)N4c4ccccc4)c(O)c3)cc2)C1
InChIInChI=1S/C28H29NO3/c1-18-14-19(2)32-27(15-18)21-10-8-20(9-11-21)22-12-13-24(26(30)16-22)25-17-28(31)29(25)23-6-4-3-5-7-23/h3-13,16,18-19,25,27,30H,14-15,17H2,1-2H3/t18-,19+,25-,27+/m0/s1
InChIKeyQGFFZSMUIVOVMA-IPKXLFRFSA-N
MW427.54 g/mol
LogP6.41
Rot. Bonds4

About (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one

(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one (PubChem CID 71098268) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
PubChem CID71098268
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one
SMILESC[C@H]1C[C@@H](C)O[C@@H](c2ccc(-c3ccc([C@@H]4CC(=O)N4c4ccccc4)c(O)c3)cc2)C1
InChIInChI=1S/C28H29NO3/c1-18-14-19(2)32-27(15-18)21-10-8-20(9-11-21)22-12-13-24(26(30)16-22)25-17-28(31)29(25)23-6-4-3-5-7-23/h3-13,16,18-19,25,27,30H,14-15,17H2,1-2H3/t18-,19+,25-,27+/m0/s1
InChIKeyQGFFZSMUIVOVMA-IPKXLFRFSA-N
XLogP6.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[(6E)-4-hydroxy-6-(hydroxymethylidene)oxan-2-yl]phenyl]-2-nitrosophenyl]-1-phenylazetidin-2-one
CID 143329738
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
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
[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid
CID 143329719
4-(4-bromophenyl)-1-phenylazetidin-2-one
CID 22142286
5-[2-hydroxy-4-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-3-yl]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-one
CID 143652057
(2R,4S,6R)-2-methyl-6-[3-(4-methylphenyl)phenyl]oxan-4-ol
CID 142057807
(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
5-[4-(4-fluorophenyl)-4-hydroxybutyl]-4-[2-hydroxy-4-[4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-methyl-3-(4-phenylphenyl)imidazolidine-2-thione
CID 143651940
(2R,3R)-2-methyl-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 124510271
2-[(1R,2S)-2-aminocyclopropyl]-5-phenylphenol
CID 154731037
[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-5-oxo-1-(4-phenylphenyl)pyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 143652024

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The IUPAC name of (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one (CID 71098268) is (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one.
What is the SMILES notation for (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The canonical SMILES for (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one is C[C@H]1C[C@@H](C)O[C@@H](c2ccc(-c3ccc([C@@H]4CC(=O)N4c4ccccc4)c(O)c3)cc2)C1.
What is the InChIKey of (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
The InChIKey is QGFFZSMUIVOVMA-IPKXLFRFSA-N. The full InChI is InChI=1S/C28H29NO3/c1-18-14-19(2)32-27(15-18)21-10-8-20(9-11-21)22-12-13-24(26(30)16-22)25-17-28(31)29(25)23-6-4-3-5-7-23/h3-13,16,18-19,25,27,30H,14-15,17H2,1-2H3/t18-,19+,25-,27+/m0/s1.
What are the key properties of (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one?
(4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one has a molecular weight of 427.54 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[4-[(2R,4S,6R)-4,6-dimethyloxan-2-yl]phenyl]-2-hydroxyphenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 71098268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).