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

C25H26N2O4 — CID 10502126

IUPAC(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C25H26N2O4/c28-24(29)16-26-31-25(19-7-2-1-3-8-19)20-11-14-22(15-12-20)30-17-21-13-10-18-6-4-5-9-23(18)27-21/h4-6,9-16,19,25H,1-3,7-8,17H2,(H,28,29)/b26-16+
InChIKeyAHNRLWWYFYDZRQ-WGOQTCKBSA-N
MW418.49 g/mol
LogP5.52
Rot. Bonds8

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

(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (PubChem CID 10502126) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
PubChem CID10502126
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESO=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1
InChIInChI=1S/C25H26N2O4/c28-24(29)16-26-31-25(19-7-2-1-3-8-19)20-11-14-22(15-12-20)30-17-21-13-10-18-6-4-5-9-23(18)27-21/h4-6,9-16,19,25H,1-3,7-8,17H2,(H,28,29)/b26-16+
InChIKeyAHNRLWWYFYDZRQ-WGOQTCKBSA-N
XLogP5.52
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.52
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-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (CID 10502126) is (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is O=C(O)/C=N/OC(c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The InChIKey is AHNRLWWYFYDZRQ-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H26N2O4/c28-24(29)16-26-31-25(19-7-2-1-3-8-19)20-11-14-22(15-12-20)30-17-21-13-10-18-6-4-5-9-23(18)27-21/h4-6,9-16,19,25H,1-3,7-8,17H2,(H,28,29)/b26-16+.
What are the key properties of (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
(2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid has a molecular weight of 418.49 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is sourced from PubChem (CID 10502126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).