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

C27H30N2O5 — CID 10600138

IUPAC(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESCOc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C(\C)C(=O)O)C1CCCCC1
InChIInChI=1S/C27H30N2O5/c1-18(27(30)31)29-34-26(20-9-4-3-5-10-20)23-15-14-22(16-25(23)32-2)33-17-21-13-12-19-8-6-7-11-24(19)28-21/h6-8,11-16,20,26H,3-5,9-10,17H2,1-2H3,(H,30,31)/b29-18+
InChIKeyCXTOLLJYMULHOW-RDRPBHBLSA-N
MW462.55 g/mol
LogP5.92
Rot. Bonds9

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

(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (PubChem CID 10600138) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
PubChem CID10600138
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid
SMILESCOc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C(\C)C(=O)O)C1CCCCC1
InChIInChI=1S/C27H30N2O5/c1-18(27(30)31)29-34-26(20-9-4-3-5-10-20)23-15-14-22(16-25(23)32-2)33-17-21-13-12-19-8-6-7-11-24(19)28-21/h6-8,11-16,20,26H,3-5,9-10,17H2,1-2H3,(H,30,31)/b29-18+
InChIKeyCXTOLLJYMULHOW-RDRPBHBLSA-N
XLogP5.92
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.92
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid (CID 10600138) is (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid is COc1cc(OCc2ccc3ccccc3n2)ccc1C(O/N=C(\C)C(=O)O)C1CCCCC1.
What is the InChIKey of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
The InChIKey is CXTOLLJYMULHOW-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18(27(30)31)29-34-26(20-9-4-3-5-10-20)23-15-14-22(16-25(23)32-2)33-17-21-13-12-19-8-6-7-11-24(19)28-21/h6-8,11-16,20,26H,3-5,9-10,17H2,1-2H3,(H,30,31)/b29-18+.
What are the key properties of (2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[2-methoxy-4-(quinolin-2-ylmethoxy)phenyl]methoxy]iminopropanoic acid has a molecular weight of 462.55 g/mol, XLogP of 5.92, 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]iminopropanoic acid is sourced from PubChem (CID 10600138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).