3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one

C18H23NO3 — CID 135481536

IUPAC3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CC(C)C)=C(O)C2)cc1
InChIInChI=1S/C18H23NO3/c1-12(2)10-19-11-16-17(20)8-14(9-18(16)21)13-4-6-15(22-3)7-5-13/h4-7,11-12,14,20H,8-10H2,1-3H3/b19-11+
InChIKeyZAKWFRPBVMVGFC-YBFXNURJSA-N
MW301.39 g/mol
LogP3.68
Rot. Bonds5

About 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one

3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135481536) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one
PubChem CID135481536
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CC(C)C)=C(O)C2)cc1
InChIInChI=1S/C18H23NO3/c1-12(2)10-19-11-16-17(20)8-14(9-18(16)21)13-4-6-15(22-3)7-5-13/h4-7,11-12,14,20H,8-10H2,1-3H3/b19-11+
InChIKeyZAKWFRPBVMVGFC-YBFXNURJSA-N
XLogP3.68
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 3764687
2-{[(3-Hydroxypropyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135435552
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
(R,E)-3-(hept-1-enyl)-5-(4-methoxyphenyl)cyclohex-2-enone
CID 42628180
5-(3,4-Dimethoxyphenyl)-2-[(2-hydroxyethylamino)methylidene]cyclohexane-1,3-dione
CID 135408450
2-({[2-(4-Methoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135446659
2-{[(4-Methoxybenzyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135449196
2-({[2-(4-Hexanoylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135513622
7-(4-Methoxyphenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-heptanoic acid
CID 15622821
5-(4-Methoxyphenyl)-2-({[3-(4-morpholinyl)propyl]amino}methylene)-1,3-cyclohexanedione
CID 135408449
5-(4-Methoxyphenyl)-2-({[2-(morpholin-4-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135435901
5-(4-Methoxyphenyl)-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135503982

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one (CID 135481536) is 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CC(C)C)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is ZAKWFRPBVMVGFC-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23NO3/c1-12(2)10-19-11-16-17(20)8-14(9-18(16)21)13-4-6-15(22-3)7-5-13/h4-7,11-12,14,20H,8-10H2,1-3H3/b19-11+.
What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methoxyphenyl)-2-(2-methylpropyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135481536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).