3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate

C19H24N2O5 — CID 174877574

IUPAC3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(C)OC(=O)OCCCOC(=O)c1cncn1C(C)c1ccccc1
InChIInChI=1S/C19H24N2O5/c1-14(2)26-19(23)25-11-7-10-24-18(22)17-12-20-13-21(17)15(3)16-8-5-4-6-9-16/h4-6,8-9,12-15H,7,10-11H2,1-3H3
InChIKeyXCZMOYIBAZTRIM-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.60
Rot. Bonds8

About 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate

3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 174877574) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID174877574
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESCC(C)OC(=O)OCCCOC(=O)c1cncn1C(C)c1ccccc1
InChIInChI=1S/C19H24N2O5/c1-14(2)26-19(23)25-11-7-10-24-18(22)17-12-20-13-21(17)15(3)16-8-5-4-6-9-16/h4-6,8-9,12-15H,7,10-11H2,1-3H3
InChIKeyXCZMOYIBAZTRIM-UHFFFAOYSA-N
XLogP3.60
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate (CID 174877574) is 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate is CC(C)OC(=O)OCCCOC(=O)c1cncn1C(C)c1ccccc1.
What is the InChIKey of 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is XCZMOYIBAZTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-14(2)26-19(23)25-11-7-10-24-18(22)17-12-20-13-21(17)15(3)16-8-5-4-6-9-16/h4-6,8-9,12-15H,7,10-11H2,1-3H3.
What are the key properties of 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate?
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 174877574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).