3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate

C16H16N2O2 — CID 175601480

IUPAC3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate
SMILESC=C=Cc1nccn1C(=O)OCCCc1ccccc1
InChIInChI=1S/C16H16N2O2/c1-2-7-15-17-11-12-18(15)16(19)20-13-6-10-14-8-4-3-5-9-14/h3-5,7-9,11-12H,1,6,10,13H2
InChIKeyDGAZIJHEUQKNRK-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.30
Rot. Bonds5

About 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate

3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate (PubChem CID 175601480) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate
PubChem CID175601480
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate
SMILESC=C=Cc1nccn1C(=O)OCCCc1ccccc1
InChIInChI=1S/C16H16N2O2/c1-2-7-15-17-11-12-18(15)16(19)20-13-6-10-14-8-4-3-5-9-14/h3-5,7-9,11-12H,1,6,10,13H2
InChIKeyDGAZIJHEUQKNRK-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175978198
CID 175978198
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
3-phenylpropyl 4-chlorobenzoate
CID 576426
3-(3-phenylpropoxycarbonyl)but-3-enoic acid
CID 156869818
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
bis(3-phenylpropyl) hexanedioate
CID 59854363
(2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpropoxy)butanoic acid
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3-pyridin-2-ylpropyl benzoate
CID 13206388

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate?
The IUPAC name of 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate (CID 175601480) is 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate is C=C=Cc1nccn1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate?
The InChIKey is DGAZIJHEUQKNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-7-15-17-11-12-18(15)16(19)20-13-6-10-14-8-4-3-5-9-14/h3-5,7-9,11-12H,1,6,10,13H2.
What are the key properties of 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate?
3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-propa-1,2-dienylimidazole-1-carboxylate is sourced from PubChem (CID 175601480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).