4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride

C28H27Cl3N2O3 — CID 131728591

IUPAC4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride
SMILESCCC1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl3N2O3/c1-5-28(19-8-12-21(30)13-9-19)25(18-6-10-20(29)11-7-18)33(27(31)34)26(32-28)23-15-14-22(35-4)16-24(23)36-17(2)3/h6-17,25H,5H2,1-4H3
InChIKeyLFWPTPCRHFBTOU-UHFFFAOYSA-N
MW545.89 g/mol
LogP8.26
Rot. Bonds7

About 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride

4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride (PubChem CID 131728591) has the molecular formula C28H27Cl3N2O3 and a molecular weight of 545.89 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride
PubChem CID131728591
Molecular FormulaC28H27Cl3N2O3
Molecular Weight545.89 g/mol
Exact Mass544.11
IUPAC Name4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride
SMILESCCC1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)Cl)C1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl3N2O3/c1-5-28(19-8-12-21(30)13-9-19)25(18-6-10-20(29)11-7-18)33(27(31)34)26(32-28)23-15-14-22(35-4)16-24(23)36-17(2)3/h6-17,25H,5H2,1-4H3
InChIKeyLFWPTPCRHFBTOU-UHFFFAOYSA-N
XLogP8.26
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 58.26
H-Bond Donors ≤ 50
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)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride?
The IUPAC name of 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride (CID 131728591) is 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride is CCC1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)Cl)C1c1ccc(Cl)cc1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride?
The InChIKey is LFWPTPCRHFBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N2O3/c1-5-28(19-8-12-21(30)13-9-19)25(18-6-10-20(29)11-7-18)33(27(31)34)26(32-28)23-15-14-22(35-4)16-24(23)36-17(2)3/h6-17,25H,5H2,1-4H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride?
4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride has a molecular weight of 545.89 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl chloride is sourced from PubChem (CID 131728591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).