(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one

C30H31NO5 — CID 6280495

IUPAC(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
SMILESCCOc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O
InChIInChI=1S/C30H31NO5/c1-3-35-28-16-22(10-12-26(28)32)14-24-19-31(18-21-8-6-5-7-9-21)20-25(30(24)34)15-23-11-13-27(33)29(17-23)36-4-2/h5-17,32-33H,3-4,18-20H2,1-2H3/b24-14+,25-15+
InChIKeyGANQFUVOSAQNKO-KOJZRSEWSA-N
MW485.58 g/mol
LogP5.45
Rot. Bonds8

About (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one (PubChem CID 6280495) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
PubChem CID6280495
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
SMILESCCOc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O
InChIInChI=1S/C30H31NO5/c1-3-35-28-16-22(10-12-26(28)32)14-24-19-31(18-21-8-6-5-7-9-21)20-25(30(24)34)15-23-11-13-27(33)29(17-23)36-4-2/h5-17,32-33H,3-4,18-20H2,1-2H3/b24-14+,25-15+
InChIKeyGANQFUVOSAQNKO-KOJZRSEWSA-N
XLogP5.45
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 138115119
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
1-benzyl-3,5-dibenzylidenepiperidin-4-one;N-ethylethanamine
CID 67689630
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
1-benzyl-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 54125661
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 21116230
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one (CID 6280495) is (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one is CCOc1cc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one?
The InChIKey is GANQFUVOSAQNKO-KOJZRSEWSA-N. The full InChI is InChI=1S/C30H31NO5/c1-3-35-28-16-22(10-12-26(28)32)14-24-19-31(18-21-8-6-5-7-9-21)20-25(30(24)34)15-23-11-13-27(33)29(17-23)36-4-2/h5-17,32-33H,3-4,18-20H2,1-2H3/b24-14+,25-15+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one has a molecular weight of 485.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 6280495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).