(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one

C33H31NO4 — CID 162645444

IUPAC(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one
SMILESC=CCc1cc(/C=C2\CN(C(=O)c3ccc(C)cc3)C/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O
InChIInChI=1S/C33H31NO4/c1-4-6-26-16-23(10-14-30(26)35)18-28-20-34(33(38)25-12-8-22(3)9-13-25)21-29(32(28)37)19-24-11-15-31(36)27(17-24)7-5-2/h4-5,8-19,35-36H,1-2,6-7,20-21H2,3H3/b28-18+,29-19+
InChIKeyFJMARUHHWKTTMD-UOSOPFLXSA-N
MW505.61 g/mol
LogP6.06
Rot. Bonds7

About (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one

(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one (PubChem CID 162645444) has the molecular formula C33H31NO4 and a molecular weight of 505.61 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one
PubChem CID162645444
Molecular FormulaC33H31NO4
Molecular Weight505.61 g/mol
Exact Mass505.23
IUPAC Name(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one
SMILESC=CCc1cc(/C=C2\CN(C(=O)c3ccc(C)cc3)C/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O
InChIInChI=1S/C33H31NO4/c1-4-6-26-16-23(10-14-30(26)35)18-28-20-34(33(38)25-12-8-22(3)9-13-25)21-29(32(28)37)19-24-11-15-31(36)27(17-24)7-5-2/h4-5,8-19,35-36H,1-2,6-7,20-21H2,3H3/b28-18+,29-19+
InChIKeyFJMARUHHWKTTMD-UOSOPFLXSA-N
XLogP6.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one (CID 162645444) is (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one is C=CCc1cc(/C=C2\CN(C(=O)c3ccc(C)cc3)C/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O.
What is the InChIKey of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one?
The InChIKey is FJMARUHHWKTTMD-UOSOPFLXSA-N. The full InChI is InChI=1S/C33H31NO4/c1-4-6-26-16-23(10-14-30(26)35)18-28-20-34(33(38)25-12-8-22(3)9-13-25)21-29(32(28)37)19-24-11-15-31(36)27(17-24)7-5-2/h4-5,8-19,35-36H,1-2,6-7,20-21H2,3H3/b28-18+,29-19+.
What are the key properties of (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one?
(3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one has a molecular weight of 505.61 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-1-(4-methylbenzoyl)piperidin-4-one is sourced from PubChem (CID 162645444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).