(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one

C31H33NO2 — CID 14931566

IUPAC(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C31H33NO2/c1-30(2,3)24-16-10-22(11-17-24)14-20-28(33)26-8-7-9-27(32-26)29(34)21-15-23-12-18-25(19-13-23)31(4,5)6/h7-21H,1-6H3/b20-14+,21-15+
InChIKeyZXCQAAUYWYEIJY-OZNQKUEASA-N
MW451.61 g/mol
LogP7.47
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one (PubChem CID 14931566) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
PubChem CID14931566
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
SMILESCC(C)(C)c1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C31H33NO2/c1-30(2,3)24-16-10-22(11-17-24)14-20-28(33)26-8-7-9-27(32-26)29(34)21-15-23-12-18-25(19-13-23)31(4,5)6/h7-21H,1-6H3/b20-14+,21-15+
InChIKeyZXCQAAUYWYEIJY-OZNQKUEASA-N
XLogP7.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
(E)-1-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 11777637
4-[(E)-3-(3-tert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 14523637
(E)-3-(4-tert-butylphenyl)-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544342
1-(1-benzofuran-2-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 3972941
3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one
CID 86023538
(E)-1-(4-tert-butylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 39440500
(E)-3-(4-tert-butylphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557389
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one (CID 14931566) is (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one is CC(C)(C)c1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
The InChIKey is ZXCQAAUYWYEIJY-OZNQKUEASA-N. The full InChI is InChI=1S/C31H33NO2/c1-30(2,3)24-16-10-22(11-17-24)14-20-28(33)26-8-7-9-27(32-26)29(34)21-15-23-12-18-25(19-13-23)31(4,5)6/h7-21H,1-6H3/b20-14+,21-15+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one has a molecular weight of 451.61 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 14931566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).