(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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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).