[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate

C27H23F2NO6 — CID 67602328

IUPAC[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2[C@@H]([C@@H](COc3ccc(F)cc3)OC(C)=O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2NO6/c1-16(31)35-23-11-3-18(4-12-23)26-25(27(33)30(26)21-9-5-19(28)6-10-21)24(36-17(2)32)15-34-22-13-7-20(29)8-14-22/h3-14,24-26H,15H2,1-2H3/t24-,25-,26-/m1/s1
InChIKeyZAVRDNMQNBSYII-TWJOJJKGSA-N
MW495.48 g/mol
LogP4.60
Rot. Bonds8

About [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate

[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate (PubChem CID 67602328) has the molecular formula C27H23F2NO6 and a molecular weight of 495.48 g/mol. Its IUPAC name is [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate
PubChem CID67602328
Molecular FormulaC27H23F2NO6
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2[C@@H]([C@@H](COc3ccc(F)cc3)OC(C)=O)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2NO6/c1-16(31)35-23-11-3-18(4-12-23)26-25(27(33)30(26)21-9-5-19(28)6-10-21)24(36-17(2)32)15-34-22-13-7-20(29)8-14-22/h3-14,24-26H,15H2,1-2H3/t24-,25-,26-/m1/s1
InChIKeyZAVRDNMQNBSYII-TWJOJJKGSA-N
XLogP4.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate (CID 67602328) is [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2[C@@H]([C@@H](COc3ccc(F)cc3)OC(C)=O)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
The InChIKey is ZAVRDNMQNBSYII-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H23F2NO6/c1-16(31)35-23-11-3-18(4-12-23)26-25(27(33)30(26)21-9-5-19(28)6-10-21)24(36-17(2)32)15-34-22-13-7-20(29)8-14-22/h3-14,24-26H,15H2,1-2H3/t24-,25-,26-/m1/s1.
What are the key properties of [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
[4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate has a molecular weight of 495.48 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3S)-3-[(1S)-1-acetyloxy-2-(4-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 67602328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).