4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate

C20H25N3O5 — CID 54106825

IUPAC4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)Oc2nc[nH]c2C(N)=O)cc1
InChIInChI=1S/C20H25N3O5/c1-2-3-4-5-6-7-12-27-19(25)14-8-10-15(11-9-14)20(26)28-18-16(17(21)24)22-13-23-18/h8-11,13H,2-7,12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyNEIFGDHLORBTOW-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.25
Rot. Bonds11

About 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate

4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate (PubChem CID 54106825) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate
PubChem CID54106825
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate
SMILESCCCCCCCCOC(=O)c1ccc(C(=O)Oc2nc[nH]c2C(N)=O)cc1
InChIInChI=1S/C20H25N3O5/c1-2-3-4-5-6-7-12-27-19(25)14-8-10-15(11-9-14)20(26)28-18-16(17(21)24)22-13-23-18/h8-11,13H,2-7,12H2,1H3,(H2,21,24)(H,22,23)
InChIKeyNEIFGDHLORBTOW-UHFFFAOYSA-N
XLogP3.25
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
octyl 3H-benzimidazole-5-carboxylate
CID 149159122
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
octadecyl 4-bromobenzoate
CID 543643
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835

Frequently Asked Questions

What is the IUPAC name of 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate (CID 54106825) is 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate is CCCCCCCCOC(=O)c1ccc(C(=O)Oc2nc[nH]c2C(N)=O)cc1.
What is the InChIKey of 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate?
The InChIKey is NEIFGDHLORBTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-3-4-5-6-7-12-27-19(25)14-8-10-15(11-9-14)20(26)28-18-16(17(21)24)22-13-23-18/h8-11,13H,2-7,12H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate?
4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 54106825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).