(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one

C28H24FNO3 — CID 23658429

IUPAC(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](CCCOc2cc3cccccc-3c2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C28H24FNO3/c29-22-10-12-23(13-11-22)30-27(19-8-14-24(31)15-9-19)26(28(30)32)7-4-16-33-25-17-20-5-2-1-3-6-21(20)18-25/h1-3,5-6,8-15,17-18,26-27,31H,4,7,16H2/t26-,27-/m1/s1
InChIKeyQTHFVBANGFTWAC-KAYWLYCHSA-N
MW441.50 g/mol
LogP6.20
Rot. Bonds7

About (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one

(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one (PubChem CID 23658429) has the molecular formula C28H24FNO3 and a molecular weight of 441.50 g/mol. Its IUPAC name is (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
PubChem CID23658429
Molecular FormulaC28H24FNO3
Molecular Weight441.50 g/mol
Exact Mass441.17
IUPAC Name(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@H](CCCOc2cc3cccccc-3c2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C28H24FNO3/c29-22-10-12-23(13-11-22)30-27(19-8-14-24(31)15-9-19)26(28(30)32)7-4-16-33-25-17-20-5-2-1-3-6-21(20)18-25/h1-3,5-6,8-15,17-18,26-27,31H,4,7,16H2/t26-,27-/m1/s1
InChIKeyQTHFVBANGFTWAC-KAYWLYCHSA-N
XLogP6.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202
(3R,4S)-1,4-bis(4-hydroxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10785566
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 125281874
N-[3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 85470269
(3R,4S)-3-[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one
CID 57369484
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one (CID 23658429) is (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one is O=C1[C@H](CCCOc2cc3cccccc-3c2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
The InChIKey is QTHFVBANGFTWAC-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H24FNO3/c29-22-10-12-23(13-11-22)30-27(19-8-14-24(31)15-9-19)26(28(30)32)7-4-16-33-25-17-20-5-2-1-3-6-21(20)18-25/h1-3,5-6,8-15,17-18,26-27,31H,4,7,16H2/t26-,27-/m1/s1.
What are the key properties of (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one?
(3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 441.50 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3-azulen-2-yloxypropyl)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 23658429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).