(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one

C19H19FO — CID 7967097

IUPAC(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C19H19FO/c1-19(2,3)16-11-8-15(9-12-16)18(21)13-10-14-6-4-5-7-17(14)20/h4-13H,1-3H3/b13-10+
InChIKeyZCEIOOGWEVIKLE-JLHYYAGUSA-N
MW282.36 g/mol
LogP5.02
Rot. Bonds3

About (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one

(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 7967097) has the molecular formula C19H19FO and a molecular weight of 282.36 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID7967097
Molecular FormulaC19H19FO
Molecular Weight282.36 g/mol
Exact Mass282.14
IUPAC Name(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C19H19FO/c1-19(2,3)16-11-8-15(9-12-16)18(21)13-10-14-6-4-5-7-17(14)20/h4-13H,1-3H3/b13-10+
InChIKeyZCEIOOGWEVIKLE-JLHYYAGUSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
(E)-1-(4-tert-butylphenyl)-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 7967102
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
4-[3-(2-fluorophenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 4041053
(E)-3-(2-fluorophenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 17404979
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
(E)-1,3-bis(2-fluorophenyl)prop-2-en-1-one
CID 139410586
1-(4-tert-butylphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one
CID 4531799
(E)-3-(2-fluorophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560783
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 5028469
(E)-3-(2,6-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 121234286

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one (CID 7967097) is (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/c2ccccc2F)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is ZCEIOOGWEVIKLE-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H19FO/c1-19(2,3)16-11-8-15(9-12-16)18(21)13-10-14-6-4-5-7-17(14)20/h4-13H,1-3H3/b13-10+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one?
(E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 282.36 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 7967097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).