(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one

C28H29NO3 — CID 10670168

IUPAC(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one
SMILESC=CCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-3-20-32-25-18-14-23(15-19-25)29-27(22-12-16-24(31-2)17-13-22)26(28(29)30)11-7-10-21-8-5-4-6-9-21/h3-6,8-9,12-19,26-27H,1,7,10-11,20H2,2H3/t26-,27-/m1/s1
InChIKeyMUSDFTDJVRNRFN-KAYWLYCHSA-N
MW427.54 g/mol
LogP5.99
Rot. Bonds10

About (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one

(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one (PubChem CID 10670168) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one
PubChem CID10670168
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one
SMILESC=CCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-3-20-32-25-18-14-23(15-19-25)29-27(22-12-16-24(31-2)17-13-22)26(28(29)30)11-7-10-21-8-5-4-6-9-21/h3-6,8-9,12-19,26-27H,1,7,10-11,20H2,2H3/t26-,27-/m1/s1
InChIKeyMUSDFTDJVRNRFN-KAYWLYCHSA-N
XLogP5.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
(3R,4S)-1-(4-methoxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-(3-phenylpropyl)azetidin-2-one
CID 10646916
(3R,4S)-1-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10671216
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
CID 54087118
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(3R,4S)-1,4-bis(4-hydroxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10785566
(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 101159877
3-(2-chloroethyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10852860
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769
(4R)-3,4-bis(4-methoxyphenyl)-5-(3-phenylpropyl)-1,3-oxazolidin-2-one
CID 25064172
3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid
CID 131982550

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one (CID 10670168) is (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one is C=CCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one?
The InChIKey is MUSDFTDJVRNRFN-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H29NO3/c1-3-20-32-25-18-14-23(15-19-25)29-27(22-12-16-24(31-2)17-13-22)26(28(29)30)11-7-10-21-8-5-4-6-9-21/h3-6,8-9,12-19,26-27H,1,7,10-11,20H2,2H3/t26-,27-/m1/s1.
What are the key properties of (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one?
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one has a molecular weight of 427.54 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one is sourced from PubChem (CID 10670168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).