(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate

C17H20N2O4 — CID 174878171

IUPAC(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)CCCOC(=O)c1cncn1CCc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-22-16(20)8-5-11-23-17(21)15-12-18-13-19(15)10-9-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3
InChIKeyWBZQZZGKZYHUJW-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.24
Rot. Bonds8

About (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate

(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate (PubChem CID 174878171) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate
PubChem CID174878171
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate
SMILESCOC(=O)CCCOC(=O)c1cncn1CCc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-22-16(20)8-5-11-23-17(21)15-12-18-13-19(15)10-9-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3
InChIKeyWBZQZZGKZYHUJW-UHFFFAOYSA-N
XLogP2.24
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-(2-phenylethyl)imidazole-4-carboxylate
CID 175561415
(1S)-1-[3-(2-phenylethyl)imidazol-4-yl]ethanamine
CID 104941869
methanol;(3-methoxy-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate;3-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypropanoate
CID 162187684
benzyl 2-[2-(5-methoxy-5-oxopentoxy)ethyl]-5-methylpyrazole-3-carboxylate
CID 147679276
2-phenylethyl 4-methoxybutanoate
CID 78885647
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
methyl (E)-8-phenyloct-4-enoate
CID 167272629
methyl 8-phenyloct-5-enoate
CID 54063432
methyl 8-phenylmethoxyoctanoate
CID 562206
bis(3-phenylpropyl) hexanedioate
CID 59854363
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
methyl 4-(3-ethylimidazol-4-yl)-4-oxobutanoate
CID 66132995

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate (CID 174878171) is (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate is COC(=O)CCCOC(=O)c1cncn1CCc1ccccc1.
What is the InChIKey of (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate?
The InChIKey is WBZQZZGKZYHUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-16(20)8-5-11-23-17(21)15-12-18-13-19(15)10-9-14-6-3-2-4-7-14/h2-4,6-7,12-13H,5,8-11H2,1H3.
What are the key properties of (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate?
(4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl) 3-(2-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 174878171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).