(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one

C32H43NO3 — CID 75409675

IUPAC(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCCCCCOc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C32H43NO3/c1-4-6-8-10-20-35-30-16-12-26(13-17-30)22-28-24-33(3)25-29(32(28)34)23-27-14-18-31(19-15-27)36-21-11-9-7-5-2/h12-19,22-23H,4-11,20-21,24-25H2,1-3H3/b28-22-,29-23-
InChIKeyBLMHVKMMLYTUDV-UNVYMFJTSA-N
MW489.70 g/mol
LogP7.59
Rot. Bonds14

About (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 75409675) has the molecular formula C32H43NO3 and a molecular weight of 489.70 g/mol. Its IUPAC name is (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID75409675
Molecular FormulaC32H43NO3
Molecular Weight489.70 g/mol
Exact Mass489.32
IUPAC Name(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCCCCCOc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C32H43NO3/c1-4-6-8-10-20-35-30-16-12-26(13-17-30)22-28-24-33(3)25-29(32(28)34)23-27-14-18-31(19-15-27)36-21-11-9-7-5-2/h12-19,22-23H,4-11,20-21,24-25H2,1-3H3/b28-22-,29-23-
InChIKeyBLMHVKMMLYTUDV-UNVYMFJTSA-N
XLogP7.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
2,7-bis[(4-butoxyphenyl)methylidene]cycloheptan-1-one
CID 5189711
(3Z,5E)-1-methyl-3,5-bis[(4-propylphenyl)methylidene]piperidin-4-one
CID 134096308
(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 2382709
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
4-icosoxybenzaldehyde
CID 23127488
(3Z,5S)-3-[(4-nonoxyphenyl)methylidene]-5-pentyloxolan-2-one
CID 98152673
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(3Z,5Z)-3,5-bis[[4-(diethylamino)phenyl]methylidene]-1-methylpiperidin-4-one
CID 2327710
(2E,5E)-2,5-bis[[4-[4-(azepan-1-yl)butoxy]phenyl]methylidene]cyclopentan-1-one
CID 71519171
(2E,5R)-2-[[4-[4-(4-hexoxyphenyl)phenyl]phenyl]methylidene]-5-methylcyclohexan-1-one
CID 102385092

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 75409675) is (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one is CCCCCCOc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OCCCCCC)cc3)C2=O)cc1.
What is the InChIKey of (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is BLMHVKMMLYTUDV-UNVYMFJTSA-N. The full InChI is InChI=1S/C32H43NO3/c1-4-6-8-10-20-35-30-16-12-26(13-17-30)22-28-24-33(3)25-29(32(28)34)23-27-14-18-31(19-15-27)36-21-11-9-7-5-2/h12-19,22-23H,4-11,20-21,24-25H2,1-3H3/b28-22-,29-23-.
What are the key properties of (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 489.70 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 75409675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).