3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

C29H36N2O3 — CID 67000850

IUPAC3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILESCCN(CC)C(=C1CC(C(=O)O)CC(=C(c2ccccc2)N(CC)CC)C1=O)c1ccccc1
InChIInChI=1S/C29H36N2O3/c1-5-30(6-2)26(21-15-11-9-12-16-21)24-19-23(29(33)34)20-25(28(24)32)27(31(7-3)8-4)22-17-13-10-14-18-22/h9-18,23H,5-8,19-20H2,1-4H3,(H,33,34)
InChIKeyLDZGWUYLKLLFJR-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.56
Rot. Bonds9

About 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid

3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (PubChem CID 67000850) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
PubChem CID67000850
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid
SMILESCCN(CC)C(=C1CC(C(=O)O)CC(=C(c2ccccc2)N(CC)CC)C1=O)c1ccccc1
InChIInChI=1S/C29H36N2O3/c1-5-30(6-2)26(21-15-11-9-12-16-21)24-19-23(29(33)34)20-25(28(24)32)27(31(7-3)8-4)22-17-13-10-14-18-22/h9-18,23H,5-8,19-20H2,1-4H3,(H,33,34)
InChIKeyLDZGWUYLKLLFJR-UHFFFAOYSA-N
XLogP5.56
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.56
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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Related Compounds

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CID 10399096
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4-[ethyl(phenyl)carbamoyl]cyclohexane-1-carboxylic acid
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CID 692790

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid (CID 67000850) is 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is CCN(CC)C(=C1CC(C(=O)O)CC(=C(c2ccccc2)N(CC)CC)C1=O)c1ccccc1.
What is the InChIKey of 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is LDZGWUYLKLLFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-5-30(6-2)26(21-15-11-9-12-16-21)24-19-23(29(33)34)20-25(28(24)32)27(31(7-3)8-4)22-17-13-10-14-18-22/h9-18,23H,5-8,19-20H2,1-4H3,(H,33,34).
What are the key properties of 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid?
3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 460.62 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[diethylamino(phenyl)methylidene]-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 67000850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).