4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate

C22H22Cl2N2O2 — CID 90900899

IUPAC4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate
SMILESCC(c1ccc(Cl)cc1)C(CCCOC(=O)c1ncc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O2/c1-15(16-4-8-18(23)9-5-16)20(17-6-10-19(24)11-7-17)3-2-14-28-22(27)21-25-12-13-26-21/h4-13,15,20H,2-3,14H2,1H3,(H,25,26)
InChIKeyKFWDSKOYHONKJV-UHFFFAOYSA-N
MW417.34 g/mol
LogP6.24
Rot. Bonds8

About 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate

4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate (PubChem CID 90900899) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate
PubChem CID90900899
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate
SMILESCC(c1ccc(Cl)cc1)C(CCCOC(=O)c1ncc[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O2/c1-15(16-4-8-18(23)9-5-16)20(17-6-10-19(24)11-7-17)3-2-14-28-22(27)21-25-12-13-26-21/h4-13,15,20H,2-3,14H2,1H3,(H,25,26)
InChIKeyKFWDSKOYHONKJV-UHFFFAOYSA-N
XLogP6.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylethyl 1H-imidazole-2-carboxylate
CID 168757936
butyl 4-[1-(1H-imidazol-2-yl)butyl]benzoate
CID 69125328
4-methylpentyl 2-chloropyridine-3-carboxylate
CID 63841332
4-methylpentyl 4-fluorobenzoate
CID 579315
[(4S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nonyl] 4-chlorobenzoate
CID 154585613
4-methylpentyl 6-chloropyridine-2-carboxylate
CID 63841499
5-chloro-6-(4-methylpentoxycarbonyl)pyridine-3-carboxylic acid
CID 129137214
2-(1H-imidazol-2-yl)-1-(4-propan-2-ylphenyl)ethanone
CID 43162758
(3,4-difluorophenyl)-(1H-imidazol-2-yl)methanone
CID 112731511
4-bromopentyl benzoate
CID 11288720
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate?
The IUPAC name of 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate (CID 90900899) is 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate?
The canonical SMILES for 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate is CC(c1ccc(Cl)cc1)C(CCCOC(=O)c1ncc[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate?
The InChIKey is KFWDSKOYHONKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-15(16-4-8-18(23)9-5-16)20(17-6-10-19(24)11-7-17)3-2-14-28-22(27)21-25-12-13-26-21/h4-13,15,20H,2-3,14H2,1H3,(H,25,26).
What are the key properties of 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate?
4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate has a molecular weight of 417.34 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate is sourced from PubChem (CID 90900899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).