4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride

C29H29Cl3N2O3 — CID 73408763

IUPAC4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride
SMILESCCOc1cc(C(C)(C)O)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)Cl
InChIInChI=1S/C29H29Cl3N2O3/c1-6-37-24-17-20(27(2,3)36)11-16-23(24)25-33-28(4,18-7-12-21(30)13-8-18)29(5,34(25)26(32)35)19-9-14-22(31)15-10-19/h7-17,36H,6H2,1-5H3
InChIKeyJVPORQFXMWIFHA-UHFFFAOYSA-N
MW559.92 g/mol
LogP7.87
Rot. Bonds6

About 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride

4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride (PubChem CID 73408763) has the molecular formula C29H29Cl3N2O3 and a molecular weight of 559.92 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride
PubChem CID73408763
Molecular FormulaC29H29Cl3N2O3
Molecular Weight559.92 g/mol
Exact Mass558.12
IUPAC Name4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride
SMILESCCOc1cc(C(C)(C)O)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)Cl
InChIInChI=1S/C29H29Cl3N2O3/c1-6-37-24-17-20(27(2,3)36)11-16-23(24)25-33-28(4,18-7-12-21(30)13-8-18)29(5,34(25)26(32)35)19-9-14-22(31)15-10-19/h7-17,36H,6H2,1-5H3
InChIKeyJVPORQFXMWIFHA-UHFFFAOYSA-N
XLogP7.87
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.92
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride (CID 73408763) is 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride is CCOc1cc(C(C)(C)O)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)Cl.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride?
The InChIKey is JVPORQFXMWIFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl3N2O3/c1-6-37-24-17-20(27(2,3)36)11-16-23(24)25-33-28(4,18-7-12-21(30)13-8-18)29(5,34(25)26(32)35)19-9-14-22(31)15-10-19/h7-17,36H,6H2,1-5H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride?
4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride has a molecular weight of 559.92 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(2-hydroxypropan-2-yl)phenyl]-4,5-dimethylimidazole-1-carbonyl chloride is sourced from PubChem (CID 73408763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).