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

C26H28N2O5 — CID 10503635

IUPAC(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESCOc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C26H28N2O5/c1-31-24-15-21(32-17-20-12-11-18-7-5-6-10-23(18)28-20)13-14-22(24)26(33-27-16-25(29)30)19-8-3-2-4-9-19/h5-7,10-16,19,26H,2-4,8-9,17H2,1H3,(H,29,30)/b27-16+
InChIKeyOMFMRSCTQHDFIR-JVWAILMASA-N
MW448.52 g/mol
LogP5.53
Rot. Bonds9

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

(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (PubChem CID 10503635) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
PubChem CID10503635
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid
SMILESCOc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C26H28N2O5/c1-31-24-15-21(32-17-20-12-11-18-7-5-6-10-23(18)28-20)13-14-22(24)26(33-27-16-25(29)30)19-8-3-2-4-9-19/h5-7,10-16,19,26H,2-4,8-9,17H2,1H3,(H,29,30)/b27-16+
InChIKeyOMFMRSCTQHDFIR-JVWAILMASA-N
XLogP5.53
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 101018054
CID 101018054
CID 9797817
CID 9797817
CID 9820486
CID 9820486
CID 9867465
CID 9867465
CID 9867467
CID 9867467
CID 9927762
CID 9927762
CID 9952064
CID 9952064
CID 10156907
CID 10156907
CID 10603114
CID 10603114
CID 10793417
CID 10793417
CID 10816227
CID 10816227
CID 14742700
CID 14742700

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid (CID 10503635) is (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is COc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C/C(=O)O)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
The InChIKey is OMFMRSCTQHDFIR-JVWAILMASA-N. The full InChI is InChI=1S/C26H28N2O5/c1-31-24-15-21(32-17-20-12-11-18-7-5-6-10-23(18)28-20)13-14-22(24)26(33-27-16-25(29)30)19-8-3-2-4-9-19/h5-7,10-16,19,26H,2-4,8-9,17H2,1H3,(H,29,30)/b27-16+.
What are the key properties of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid?
(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid has a molecular weight of 448.52 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminoacetic acid is sourced from PubChem (CID 10503635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).