1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one

C27H23F2NO3 — CID 68999271

IUPAC1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one
SMILESC=CCOc1ccc(C2C(CCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2NO3/c1-2-17-33-23-13-5-19(6-14-23)26-24(15-16-25(31)18-3-7-20(28)8-4-18)27(32)30(26)22-11-9-21(29)10-12-22/h2-14,24,26H,1,15-17H2
InChIKeyCRAXEGWIEKMGLK-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.90
Rot. Bonds9

About 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one

1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one (PubChem CID 68999271) has the molecular formula C27H23F2NO3 and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one
PubChem CID68999271
Molecular FormulaC27H23F2NO3
Molecular Weight447.48 g/mol
Exact Mass447.16
IUPAC Name1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one
SMILESC=CCOc1ccc(C2C(CCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H23F2NO3/c1-2-17-33-23-13-5-19(6-14-23)26-24(15-16-25(31)18-3-7-20(28)8-4-18)27(32)30(26)22-11-9-21(29)10-12-22/h2-14,24,26H,1,15-17H2
InChIKeyCRAXEGWIEKMGLK-UHFFFAOYSA-N
XLogP5.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-prop-2-enoxyphenyl)azetidin-3-yl]propanoic acid
CID 131982550
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phosphanyloxyphenyl)azetidin-2-one
CID 59660561
(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 134694353
ethane;(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 143563275
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one;(3R,4S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one;(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one;methane;sulfane
CID 161133887
(2R)-2-[[2-[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-methylpentanoic acid
CID 69464431
(3R,4S)-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 139413530
1-(4-fluorophenyl)-3-[(2R,3S)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-methylideneazetidin-3-yl]propan-1-one
CID 69281224
3-[(2S,3R)-2-[4-[(4-chlorophenyl)methoxy]phenyl]-1-(4-fluorophenyl)-4-oxoazetidin-3-yl]propanoyl chloride
CID 87692011
methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate
CID 69122913
(3R,4S)-3-[3-(4-fluorocyclohexa-1,3-dien-1-yl)-3-oxopropyl]-1-(4-fluorophenyl)-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 131982766
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(2-phenylmethoxyphenyl)azetidin-2-one
CID 68536977

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one (CID 68999271) is 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one is C=CCOc1ccc(C2C(CCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one?
The InChIKey is CRAXEGWIEKMGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2NO3/c1-2-17-33-23-13-5-19(6-14-23)26-24(15-16-25(31)18-3-7-20(28)8-4-18)27(32)30(26)22-11-9-21(29)10-12-22/h2-14,24,26H,1,15-17H2.
What are the key properties of 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one?
1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one has a molecular weight of 447.48 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-(4-prop-2-enoxyphenyl)azetidin-2-one is sourced from PubChem (CID 68999271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).