(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

C31H25F2NO2 — CID 44814693

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
SMILESO=C1[C@H](C/C=C\c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C31H25F2NO2/c32-25-13-9-22(10-14-25)7-4-8-29-30(34(31(29)35)27-17-15-26(33)16-18-27)24-11-19-28(20-12-24)36-21-23-5-2-1-3-6-23/h1-7,9-20,29-30H,8,21H2/b7-4-/t29-,30-/m1/s1
InChIKeyXOAWEYZRAFIDHS-TXURBRGISA-N
MW481.54 g/mol
LogP7.35
Rot. Bonds8

About (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (PubChem CID 44814693) has the molecular formula C31H25F2NO2 and a molecular weight of 481.54 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
PubChem CID44814693
Molecular FormulaC31H25F2NO2
Molecular Weight481.54 g/mol
Exact Mass481.19
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
SMILESO=C1[C@H](C/C=C\c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C31H25F2NO2/c32-25-13-9-22(10-14-25)7-4-8-29-30(34(31(29)35)27-17-15-26(33)16-18-27)24-11-19-28(20-12-24)36-21-23-5-2-1-3-6-23/h1-7,9-20,29-30H,8,21H2/b7-4-/t29-,30-/m1/s1
InChIKeyXOAWEYZRAFIDHS-TXURBRGISA-N
XLogP7.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (CID 44814693) is (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is O=C1[C@H](C/C=C\c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The InChIKey is XOAWEYZRAFIDHS-TXURBRGISA-N. The full InChI is InChI=1S/C31H25F2NO2/c32-25-13-9-22(10-14-25)7-4-8-29-30(34(31(29)35)27-17-15-26(33)16-18-27)24-11-19-28(20-12-24)36-21-23-5-2-1-3-6-23/h1-7,9-20,29-30H,8,21H2/b7-4-/t29-,30-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one has a molecular weight of 481.54 g/mol, XLogP of 7.35, 8 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)-3-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 44814693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).