3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one

C21H21NO5 — CID 72983742

IUPAC3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(C=C2CNCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C21H21NO5/c1-26-19-9-13(3-5-17(19)23)7-15-11-22-12-16(21(15)25)8-14-4-6-18(24)20(10-14)27-2/h3-10,22-24H,11-12H2,1-2H3
InChIKeyQKBRHSFMRAGHMJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.75
Rot. Bonds4

About 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one

3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 72983742) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID72983742
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(C=C2CNCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C21H21NO5/c1-26-19-9-13(3-5-17(19)23)7-15-11-22-12-16(21(15)25)8-14-4-6-18(24)20(10-14)27-2/h3-10,22-24H,11-12H2,1-2H3
InChIKeyQKBRHSFMRAGHMJ-UHFFFAOYSA-N
XLogP2.75
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one (CID 72983742) is 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one is COc1cc(C=C2CNCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O.
What is the InChIKey of 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is QKBRHSFMRAGHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-19-9-13(3-5-17(19)23)7-15-11-22-12-16(21(15)25)8-14-4-6-18(24)20(10-14)27-2/h3-10,22-24H,11-12H2,1-2H3.
What are the key properties of 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 367.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 72983742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).