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

C26H23NO5 — CID 6479349

IUPAC(3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(O)c1
InChIInChI=1S/C26H23NO5/c28-22-8-6-18(12-24(22)30)10-20-15-27(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-23(29)25(31)13-19/h1-13,28-31H,14-16H2/b20-10+,21-11+
InChIKeyMRNIEEPMKYWDTA-CLVAPQHMSA-N
MW429.47 g/mol
LogP4.06
Rot. Bonds4

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

(3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one (PubChem CID 6479349) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one
PubChem CID6479349
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(O)c1
InChIInChI=1S/C26H23NO5/c28-22-8-6-18(12-24(22)30)10-20-15-27(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-23(29)25(31)13-19/h1-13,28-31H,14-16H2/b20-10+,21-11+
InChIKeyMRNIEEPMKYWDTA-CLVAPQHMSA-N
XLogP4.06
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one (CID 6479349) is (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(O)c(O)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(O)c1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one?
The InChIKey is MRNIEEPMKYWDTA-CLVAPQHMSA-N. The full InChI is InChI=1S/C26H23NO5/c28-22-8-6-18(12-24(22)30)10-20-15-27(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-23(29)25(31)13-19/h1-13,28-31H,14-16H2/b20-10+,21-11+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one has a molecular weight of 429.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(3,4-dihydroxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 6479349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).