(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid

C26H28N2O4 — CID 10646383

IUPAC(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESCc1cc(C(O/N=C/C(=O)O)C2CCCCC2)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C26H28N2O4/c1-18-15-21(26(32-27-16-25(29)30)20-8-3-2-4-9-20)12-14-24(18)31-17-22-13-11-19-7-5-6-10-23(19)28-22/h5-7,10-16,20,26H,2-4,8-9,17H2,1H3,(H,29,30)/b27-16+
InChIKeyYHFSQWGFSICIDD-JVWAILMASA-N
MW432.52 g/mol
LogP5.83
Rot. Bonds8

About (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid

(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (PubChem CID 10646383) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
PubChem CID10646383
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESCc1cc(C(O/N=C/C(=O)O)C2CCCCC2)ccc1OCc1ccc2ccccc2n1
InChIInChI=1S/C26H28N2O4/c1-18-15-21(26(32-27-16-25(29)30)20-8-3-2-4-9-20)12-14-24(18)31-17-22-13-11-19-7-5-6-10-23(19)28-22/h5-7,10-16,20,26H,2-4,8-9,17H2,1H3,(H,29,30)/b27-16+
InChIKeyYHFSQWGFSICIDD-JVWAILMASA-N
XLogP5.83
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.83
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 (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (CID 10646383) is (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is Cc1cc(C(O/N=C/C(=O)O)C2CCCCC2)ccc1OCc1ccc2ccccc2n1.
What is the InChIKey of (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The InChIKey is YHFSQWGFSICIDD-JVWAILMASA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18-15-21(26(32-27-16-25(29)30)20-8-3-2-4-9-20)12-14-24(18)31-17-22-13-11-19-7-5-6-10-23(19)28-22/h5-7,10-16,20,26H,2-4,8-9,17H2,1H3,(H,29,30)/b27-16+.
What are the key properties of (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
(2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid has a molecular weight of 432.52 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[3-methyl-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is sourced from PubChem (CID 10646383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).