formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate

C17H20N2O5 — CID 154919892

IUPACformic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nccn2C2CCOCC2)cc1.O=CO
InChIInChI=1S/C16H18N2O3.CH2O2/c1-20-16(19)13-4-2-12(3-5-13)15-17-8-9-18(15)14-6-10-21-11-7-14;2-1-3/h2-5,8-9,14H,6-7,10-11H2,1H3;1H,(H,2,3)
InChIKeyXGUDSUGQNNKKJS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.39
Rot. Bonds3

About formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate

formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate (PubChem CID 154919892) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate.

Molecular Properties

Compound Nameformic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
PubChem CID154919892
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameformic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nccn2C2CCOCC2)cc1.O=CO
InChIInChI=1S/C16H18N2O3.CH2O2/c1-20-16(19)13-4-2-12(3-5-13)15-17-8-9-18(15)14-6-10-21-11-7-14;2-1-3/h2-5,8-9,14H,6-7,10-11H2,1H3;1H,(H,2,3)
InChIKeyXGUDSUGQNNKKJS-UHFFFAOYSA-N
XLogP2.39
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[[2-methoxy-5-[1-(oxan-4-yl)imidazol-2-yl]phenyl]methyl]ethanamine;formic acid
CID 163335096
3,5-dimethyl-1-[3-[1-(oxan-4-yl)imidazol-2-yl]phenyl]pyrazole;formic acid
CID 163333857
2-[2-methoxy-4-[1-(oxan-4-yl)imidazol-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 154823819
N-tert-butyl-2-[4-[1-(oxolan-3-yl)imidazol-2-yl]phenoxy]acetamide
CID 154815947
methyl 4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzoate
CID 72696305
methyl 4-[(R)-amino(oxan-4-yl)methyl]benzoate;hydrochloride
CID 171250591
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490
methyl 2-oxo-1-[(3S)-oxolan-3-yl]pyridine-3-carboxylate
CID 146327520
methyl 9-(oxan-4-yl)carbazole-3-carboxylate
CID 59626411
methyl 4-[(oxan-4-ylamino)methyl]benzoate
CID 43609902
methyl 4-[(E)-2-(1-methylimidazol-2-yl)ethenyl]benzoate
CID 67046521
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate?
The IUPAC name of formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate (CID 154919892) is formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate.
What is the SMILES notation for formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate?
The canonical SMILES for formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nccn2C2CCOCC2)cc1.O=CO.
What is the InChIKey of formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate?
The InChIKey is XGUDSUGQNNKKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.CH2O2/c1-20-16(19)13-4-2-12(3-5-13)15-17-8-9-18(15)14-6-10-21-11-7-14;2-1-3/h2-5,8-9,14H,6-7,10-11H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate?
formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate has a molecular weight of 332.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 4-[1-(oxan-4-yl)imidazol-2-yl]benzoate is sourced from PubChem (CID 154919892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).