(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one

C18H19NO — CID 40700825

IUPAC(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C18H19NO/c1-18(2,3)16-9-7-15(8-10-16)17(20)11-6-14-5-4-12-19-13-14/h4-13H,1-3H3/b11-6+
InChIKeyLCZVHDCNKJZMSM-IZZDOVSWSA-N
MW265.36 g/mol
LogP4.28
Rot. Bonds3

About (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 40700825) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID40700825
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C18H19NO/c1-18(2,3)16-9-7-15(8-10-16)17(20)11-6-14-5-4-12-19-13-14/h4-13H,1-3H3/b11-6+
InChIKeyLCZVHDCNKJZMSM-IZZDOVSWSA-N
XLogP4.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
(E)-1-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 18982147
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
N-[4-[(Z)-3-pyridin-3-ylprop-2-enoyl]phenyl]methanesulfonamide
CID 97464244
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-3-ylprop-2-en-1-one
CID 19542807
methyl 2-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]acetate
CID 51097580
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
5-[4-[(E)-3-pyridin-3-ylprop-2-enoyl]phenyl]furan-2-carboxylic acid
CID 34046595
3-[(E)-3-(4-tert-butylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 75459966

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one (CID 40700825) is (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LCZVHDCNKJZMSM-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2,3)16-9-7-15(8-10-16)17(20)11-6-14-5-4-12-19-13-14/h4-13H,1-3H3/b11-6+.
What are the key properties of (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 265.36 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-tert-butylphenyl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 40700825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).