1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone

C22H16Cl3N3O2 — CID 2430345

IUPAC1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone
SMILESCc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl3N3O2/c1-12-7-17(13(2)28(12)16-5-3-14(23)4-6-16)20(29)10-30-22-18-8-15(24)9-19(25)21(18)26-11-27-22/h3-9,11H,10H2,1-2H3
InChIKeyYLEWHHNMYGFQPU-UHFFFAOYSA-N
MW460.75 g/mol
LogP6.26
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone (PubChem CID 2430345) has the molecular formula C22H16Cl3N3O2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone
PubChem CID2430345
Molecular FormulaC22H16Cl3N3O2
Molecular Weight460.75 g/mol
Exact Mass459.03
IUPAC Name1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone
SMILESCc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16Cl3N3O2/c1-12-7-17(13(2)28(12)16-5-3-14(23)4-6-16)20(29)10-30-22-18-8-15(24)9-19(25)21(18)26-11-27-22/h3-9,11H,10H2,1-2H3
InChIKeyYLEWHHNMYGFQPU-UHFFFAOYSA-N
XLogP6.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone (CID 2430345) is 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone is Cc1cc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?
The InChIKey is YLEWHHNMYGFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O2/c1-12-7-17(13(2)28(12)16-5-3-14(23)4-6-16)20(29)10-30-22-18-8-15(24)9-19(25)21(18)26-11-27-22/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone?
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone has a molecular weight of 460.75 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(6,8-dichloroquinazolin-4-yl)oxyethanone is sourced from PubChem (CID 2430345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).