(2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid

C23H25N3O5 — CID 10717163

IUPAC(2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1cc(OCc2ccc3ccccc3n2)on1)C1CCCCC1)C(=O)O
InChIInChI=1S/C23H25N3O5/c1-15(23(27)28)25-31-22(17-8-3-2-4-9-17)20-13-21(30-26-20)29-14-18-12-11-16-7-5-6-10-19(16)24-18/h5-7,10-13,17,22H,2-4,8-9,14H2,1H3,(H,27,28)/b25-15+
InChIKeyTUKVYNRUXVSFMY-MFKUBSTISA-N
MW423.47 g/mol
LogP4.90
Rot. Bonds8

About (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid

(2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid (PubChem CID 10717163) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid
PubChem CID10717163
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name(2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid
SMILESC/C(=N\OC(c1cc(OCc2ccc3ccccc3n2)on1)C1CCCCC1)C(=O)O
InChIInChI=1S/C23H25N3O5/c1-15(23(27)28)25-31-22(17-8-3-2-4-9-17)20-13-21(30-26-20)29-14-18-12-11-16-7-5-6-10-19(16)24-18/h5-7,10-13,17,22H,2-4,8-9,14H2,1H3,(H,27,28)/b25-15+
InChIKeyTUKVYNRUXVSFMY-MFKUBSTISA-N
XLogP4.90
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid (CID 10717163) is (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid is C/C(=N\OC(c1cc(OCc2ccc3ccccc3n2)on1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid?
The InChIKey is TUKVYNRUXVSFMY-MFKUBSTISA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(23(27)28)25-31-22(17-8-3-2-4-9-17)20-13-21(30-26-20)29-14-18-12-11-16-7-5-6-10-19(16)24-18/h5-7,10-13,17,22H,2-4,8-9,14H2,1H3,(H,27,28)/b25-15+.
What are the key properties of (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid has a molecular weight of 423.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[5-(quinolin-2-ylmethoxy)-1,2-oxazol-3-yl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10717163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).