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

C32H27F2NO3 — CID 50923865

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
SMILESO=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C32H27F2NO3/c33-26-11-6-23(7-12-26)25(20-36)10-19-30-31(35(32(30)37)28-15-13-27(34)14-16-28)24-8-17-29(18-9-24)38-21-22-4-2-1-3-5-22/h1-18,30-31,36H,19-21H2/b25-10+/t30-,31-/m1/s1
InChIKeySSJRGLCEIHKENT-BJZVBGKTSA-N
MW511.57 g/mol
LogP6.71
Rot. Bonds9

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

(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (PubChem CID 50923865) has the molecular formula C32H27F2NO3 and a molecular weight of 511.57 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
PubChem CID50923865
Molecular FormulaC32H27F2NO3
Molecular Weight511.57 g/mol
Exact Mass511.20
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
SMILESO=C1[C@H](C/C=C(\CO)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1
InChIInChI=1S/C32H27F2NO3/c33-26-11-6-23(7-12-26)25(20-36)10-19-30-31(35(32(30)37)28-15-13-27(34)14-16-28)24-8-17-29(18-9-24)38-21-22-4-2-1-3-5-22/h1-18,30-31,36H,19-21H2/b25-10+/t30-,31-/m1/s1
InChIKeySSJRGLCEIHKENT-BJZVBGKTSA-N
XLogP6.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one (CID 50923865) is (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is O=C1[C@H](C/C=C(\CO)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)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
The InChIKey is SSJRGLCEIHKENT-BJZVBGKTSA-N. The full InChI is InChI=1S/C32H27F2NO3/c33-26-11-6-23(7-12-26)25(20-36)10-19-30-31(35(32(30)37)28-15-13-27(34)14-16-28)24-8-17-29(18-9-24)38-21-22-4-2-1-3-5-22/h1-18,30-31,36H,19-21H2/b25-10+/t30-,31-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one has a molecular weight of 511.57 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-[(Z)-3-(4-fluorophenyl)-4-hydroxybut-2-enyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 50923865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).