tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one

C25H31NO3 — CID 174799735

IUPACtert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one
SMILESC=C1CNCC(=Cc2cc(OC)cc(OC)c2)C1=O.CC(C)(C)c1ccccc1
InChIInChI=1S/C15H17NO3.C10H14/c1-10-8-16-9-12(15(10)17)4-11-5-13(18-2)7-14(6-11)19-3;1-10(2,3)9-7-5-4-6-8-9/h4-7,16H,1,8-9H2,2-3H3;4-8H,1-3H3
InChIKeyDYDQRIOTEFEYJH-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.80
Rot. Bonds3

About tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one

tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one (PubChem CID 174799735) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one.

Molecular Properties

Compound Nametert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one
PubChem CID174799735
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nametert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one
SMILESC=C1CNCC(=Cc2cc(OC)cc(OC)c2)C1=O.CC(C)(C)c1ccccc1
InChIInChI=1S/C15H17NO3.C10H14/c1-10-8-16-9-12(15(10)17)4-11-5-13(18-2)7-14(6-11)19-3;1-10(2,3)9-7-5-4-6-8-9/h4-7,16H,1,8-9H2,2-3H3;4-8H,1-3H3
InChIKeyDYDQRIOTEFEYJH-UHFFFAOYSA-N
XLogP4.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one?
The IUPAC name of tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one (CID 174799735) is tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one.
What is the SMILES notation for tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one?
The canonical SMILES for tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one is C=C1CNCC(=Cc2cc(OC)cc(OC)c2)C1=O.CC(C)(C)c1ccccc1.
What is the InChIKey of tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one?
The InChIKey is DYDQRIOTEFEYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C10H14/c1-10-8-16-9-12(15(10)17)4-11-5-13(18-2)7-14(6-11)19-3;1-10(2,3)9-7-5-4-6-8-9/h4-7,16H,1,8-9H2,2-3H3;4-8H,1-3H3.
What are the key properties of tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one?
tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one has a molecular weight of 393.53 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;3-[(3,5-dimethoxyphenyl)methylidene]-5-methylidenepiperidin-4-one is sourced from PubChem (CID 174799735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).