3-phenacyl-2-(trichloromethyl)quinazolin-4-one

C17H11Cl3N2O2 — CID 1211503

IUPAC3-phenacyl-2-(trichloromethyl)quinazolin-4-one
SMILESO=C(Cn1c(C(Cl)(Cl)Cl)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C17H11Cl3N2O2/c18-17(19,20)16-21-13-9-5-4-8-12(13)15(24)22(16)10-14(23)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDBSYBOCUNJYQPM-UHFFFAOYSA-N
MW381.65 g/mol
LogP4.11
Rot. Bonds3

About 3-phenacyl-2-(trichloromethyl)quinazolin-4-one

3-phenacyl-2-(trichloromethyl)quinazolin-4-one (PubChem CID 1211503) has the molecular formula C17H11Cl3N2O2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 3-phenacyl-2-(trichloromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-phenacyl-2-(trichloromethyl)quinazolin-4-one
PubChem CID1211503
Molecular FormulaC17H11Cl3N2O2
Molecular Weight381.65 g/mol
Exact Mass379.99
IUPAC Name3-phenacyl-2-(trichloromethyl)quinazolin-4-one
SMILESO=C(Cn1c(C(Cl)(Cl)Cl)nc2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C17H11Cl3N2O2/c18-17(19,20)16-21-13-9-5-4-8-12(13)15(24)22(16)10-14(23)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDBSYBOCUNJYQPM-UHFFFAOYSA-N
XLogP4.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenyl)-2-oxoethyl]-2-methylsulfanylquinazolin-4-one
CID 15626519
3-[2-(4-fluorophenyl)-2-oxoethyl]-2-propylquinazolin-4-one
CID 4253765
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388
2-phenacylphthalazin-1-one
CID 60774188
3-[2-(4-chlorophenyl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714491
2-[2-(4-chlorobenzoyl)benzimidazol-1-yl]-1-phenylethanone
CID 51032263
1-phenacylbenzimidazole-2-sulfonic acid
CID 142758042
methyl 2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868469
1-[2-(4-fluorophenyl)-2-oxoethyl]-3-methylquinoxalin-2-one
CID 95921163
2-(chloromethyl)-3-hydroxyquinazolin-4-one
CID 15359769
3-benzyl-2-pyrrolidin-1-ylquinazolin-4-one
CID 126457829

Frequently Asked Questions

What is the IUPAC name of 3-phenacyl-2-(trichloromethyl)quinazolin-4-one?
The IUPAC name of 3-phenacyl-2-(trichloromethyl)quinazolin-4-one (CID 1211503) is 3-phenacyl-2-(trichloromethyl)quinazolin-4-one.
What is the SMILES notation for 3-phenacyl-2-(trichloromethyl)quinazolin-4-one?
The canonical SMILES for 3-phenacyl-2-(trichloromethyl)quinazolin-4-one is O=C(Cn1c(C(Cl)(Cl)Cl)nc2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 3-phenacyl-2-(trichloromethyl)quinazolin-4-one?
The InChIKey is DBSYBOCUNJYQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3N2O2/c18-17(19,20)16-21-13-9-5-4-8-12(13)15(24)22(16)10-14(23)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-phenacyl-2-(trichloromethyl)quinazolin-4-one?
3-phenacyl-2-(trichloromethyl)quinazolin-4-one has a molecular weight of 381.65 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenacyl-2-(trichloromethyl)quinazolin-4-one is sourced from PubChem (CID 1211503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).