2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane

C19H28N2O4 — CID 90984211

IUPAC2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane
SMILESCC.CO/N=C(\C=NOCc1ccccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H22N2O4.C2H6/c1-22-19-16(13-7-3-2-4-8-13)11-18-23-12-14-9-5-6-10-15(14)17(20)21;1-2/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,20,21);1-2H3/b18-11?,19-16+;
InChIKeyHTBSFLLIJBEGJW-MRJSYYJXSA-N
MW348.44 g/mol
LogP4.50
Rot. Bonds7

About 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane

2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane (PubChem CID 90984211) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane.

Molecular Properties

Compound Name2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane
PubChem CID90984211
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane
SMILESCC.CO/N=C(\C=NOCc1ccccc1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H22N2O4.C2H6/c1-22-19-16(13-7-3-2-4-8-13)11-18-23-12-14-9-5-6-10-15(14)17(20)21;1-2/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,20,21);1-2H3/b18-11?,19-16+;
InChIKeyHTBSFLLIJBEGJW-MRJSYYJXSA-N
XLogP4.50
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane?
The IUPAC name of 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane (CID 90984211) is 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane.
What is the SMILES notation for 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane?
The canonical SMILES for 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane is CC.CO/N=C(\C=NOCc1ccccc1C(=O)O)C1CCCCC1.
What is the InChIKey of 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane?
The InChIKey is HTBSFLLIJBEGJW-MRJSYYJXSA-N. The full InChI is InChI=1S/C17H22N2O4.C2H6/c1-22-19-16(13-7-3-2-4-8-13)11-18-23-12-14-9-5-6-10-15(14)17(20)21;1-2/h5-6,9-11,13H,2-4,7-8,12H2,1H3,(H,20,21);1-2H3/b18-11?,19-16+;.
What are the key properties of 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane?
2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane has a molecular weight of 348.44 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2Z)-2-cyclohexyl-2-methoxyiminoethylidene]amino]oxymethyl]benzoic acid;ethane is sourced from PubChem (CID 90984211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).