[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C18H22N2O2 — CID 155325874

IUPAC[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC/C=C(\CC)OC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-4-9-16(5-2)22-18(21)17-12-19-13-20(17)14(3)15-10-7-6-8-11-15/h6-14H,4-5H2,1-3H3/b16-9+/t14-/m1/s1
InChIKeySGDUPUADTIRRGJ-BRYYZUPOSA-N
MW298.39 g/mol
LogP4.35
Rot. Bonds6

About [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325874) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325874
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC/C=C(\CC)OC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C18H22N2O2/c1-4-9-16(5-2)22-18(21)17-12-19-13-20(17)14(3)15-10-7-6-8-11-15/h6-14H,4-5H2,1-3H3/b16-9+/t14-/m1/s1
InChIKeySGDUPUADTIRRGJ-BRYYZUPOSA-N
XLogP4.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174888037
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
[(2R)-4-methoxy-4-oxobutan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657701
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
2,2-dimethoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321198
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 141497439
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325874) is [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CC/C=C(\CC)OC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is SGDUPUADTIRRGJ-BRYYZUPOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-9-16(5-2)22-18(21)17-12-19-13-20(17)14(3)15-10-7-6-8-11-15/h6-14H,4-5H2,1-3H3/b16-9+/t14-/m1/s1.
What are the key properties of [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).