(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one

C25H22FNO2 — CID 139413530

IUPAC(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H22FNO2/c1-2-6-23-24(27(25(23)28)21-13-11-20(26)12-14-21)19-9-15-22(16-10-19)29-17-18-7-4-3-5-8-18/h2-5,7-16,23-24H,1,6,17H2/t23-,24-/m1/s1
InChIKeyGSSQDJFWGSMWCQ-DNQXCXABSA-N
MW387.45 g/mol
LogP5.68
Rot. Bonds7

About (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one (PubChem CID 139413530) has the molecular formula C25H22FNO2 and a molecular weight of 387.45 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one
PubChem CID139413530
Molecular FormulaC25H22FNO2
Molecular Weight387.45 g/mol
Exact Mass387.16
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one
SMILESC=CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H22FNO2/c1-2-6-23-24(27(25(23)28)21-13-11-20(26)12-14-21)19-9-15-22(16-10-19)29-17-18-7-4-3-5-8-18/h2-5,7-16,23-24H,1,6,17H2/t23-,24-/m1/s1
InChIKeyGSSQDJFWGSMWCQ-DNQXCXABSA-N
XLogP5.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 150311
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CID 4979942
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CID 11033292
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CID 5017692
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CID 3840657
CID 3840657
CID 4195865
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CID 44450418
CID 44450418
CID 58870731
CID 58870731
CID 6710700
CID 6710700
CID 132832
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CID 3831485
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CID 4031526
CID 4031526

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one (CID 139413530) is (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one is C=CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one?
The InChIKey is GSSQDJFWGSMWCQ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H22FNO2/c1-2-6-23-24(27(25(23)28)21-13-11-20(26)12-14-21)19-9-15-22(16-10-19)29-17-18-7-4-3-5-8-18/h2-5,7-16,23-24H,1,6,17H2/t23-,24-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one has a molecular weight of 387.45 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one is sourced from PubChem (CID 139413530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).