(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one

C30H28F3NO2 — CID 164667926

IUPAC(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@](C/C=C/c2ccc(C(F)(F)F)cc2)(C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H28F3NO2/c1-28(2,3)34-25(22-12-6-4-7-13-22)29(27(34)36,26(35)23-14-8-5-9-15-23)20-10-11-21-16-18-24(19-17-21)30(31,32)33/h4-19,25H,20H2,1-3H3/b11-10+/t25-,29-/m0/s1
InChIKeyZNIGARIVAYNDHA-BGMUZVAVSA-N
MW491.55 g/mol
LogP7.36
Rot. Bonds6

About (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one

(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one (PubChem CID 164667926) has the molecular formula C30H28F3NO2 and a molecular weight of 491.55 g/mol. Its IUPAC name is (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
PubChem CID164667926
Molecular FormulaC30H28F3NO2
Molecular Weight491.55 g/mol
Exact Mass491.21
IUPAC Name(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one
SMILESCC(C)(C)N1C(=O)[C@](C/C=C/c2ccc(C(F)(F)F)cc2)(C(=O)c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C30H28F3NO2/c1-28(2,3)34-25(22-12-6-4-7-13-22)29(27(34)36,26(35)23-14-8-5-9-15-23)20-10-11-21-16-18-24(19-17-21)30(31,32)33/h4-19,25H,20H2,1-3H3/b11-10+/t25-,29-/m0/s1
InChIKeyZNIGARIVAYNDHA-BGMUZVAVSA-N
XLogP7.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-oxo-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]naphthalene-1-carboxylate
CID 102130653
[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl] acetate
CID 91998712
(4S)-1-tert-butyl-2-oxo-4-phenyl-3-prop-2-enylazetidine-3-carbonitrile
CID 171976218
(5S)-5-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
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(4R)-4-phenyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68991695
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
1,1-diphenyl-N-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]methanimine
CID 102082770
4-phenyl-1-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]butan-2-one
CID 102178004
(3R,4'S)-1-benzoyl-1'-methyl-4'-[4-(trifluoromethyl)phenyl]spiro[2H-indole-3,3'-azetidine]-2'-one
CID 164674382
triphenyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enyl]phosphanium
CID 73432533
1-tert-butyl-4-(3-phenylprop-1-enyl)benzene
CID 71390379
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one (CID 164667926) is (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one is CC(C)(C)N1C(=O)[C@](C/C=C/c2ccc(C(F)(F)F)cc2)(C(=O)c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
The InChIKey is ZNIGARIVAYNDHA-BGMUZVAVSA-N. The full InChI is InChI=1S/C30H28F3NO2/c1-28(2,3)34-25(22-12-6-4-7-13-22)29(27(34)36,26(35)23-14-8-5-9-15-23)20-10-11-21-16-18-24(19-17-21)30(31,32)33/h4-19,25H,20H2,1-3H3/b11-10+/t25-,29-/m0/s1.
What are the key properties of (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one?
(3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one has a molecular weight of 491.55 g/mol, XLogP of 7.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzoyl-1-tert-butyl-4-phenyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]azetidin-2-one is sourced from PubChem (CID 164667926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).