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

C17H21NO4 — CID 135435552

IUPAC3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCCO)=C(O)C2)cc1
InChIInChI=1S/C17H21NO4/c1-22-14-5-3-12(4-6-14)13-9-16(20)15(17(21)10-13)11-18-7-2-8-19/h3-6,11,13,19-20H,2,7-10H2,1H3/b18-11+
InChIKeyXHPCNTHZRKHJRS-WOJGMQOQSA-N
MW303.36 g/mol
LogP2.41
Rot. Bonds6

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

3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 135435552) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID135435552
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCCO)=C(O)C2)cc1
InChIInChI=1S/C17H21NO4/c1-22-14-5-3-12(4-6-14)13-9-16(20)15(17(21)10-13)11-18-7-2-8-19/h3-6,11,13,19-20H,2,7-10H2,1H3/b18-11+
InChIKeyXHPCNTHZRKHJRS-WOJGMQOQSA-N
XLogP2.41
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Isobutylamino-methylene)-5-(4-methoxy-phenyl)-cyclohexane-1,3-dione
CID 135481536
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
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
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
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
CID 146459438
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 146459656
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 135435552) is 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCCO)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is XHPCNTHZRKHJRS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO4/c1-22-14-5-3-12(4-6-14)13-9-16(20)15(17(21)10-13)11-18-7-2-8-19/h3-6,11,13,19-20H,2,7-10H2,1H3/b18-11+.
What are the key properties of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 303.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135435552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).