3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione

C22H18ClN2O2+ — CID 73370467

IUPAC3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCc1ccccc1C[N+]1=C2C=CC=CC2C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H18ClN2O2/c1-15-7-2-3-8-16(15)14-24-20-12-5-4-11-19(20)21(26)25(22(24)27)18-10-6-9-17(23)13-18/h2-13,19H,14H2,1H3/q+1
InChIKeyCACZDZLOMTYCIG-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.51
Rot. Bonds3

About 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione

3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73370467) has the molecular formula C22H18ClN2O2+ and a molecular weight of 377.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73370467
Molecular FormulaC22H18ClN2O2+
Molecular Weight377.85 g/mol
Exact Mass377.11
IUPAC Name3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
SMILESCc1ccccc1C[N+]1=C2C=CC=CC2C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C22H18ClN2O2/c1-15-7-2-3-8-16(15)14-24-20-12-5-4-11-19(20)21(26)25(22(24)27)18-10-6-9-17(23)13-18/h2-13,19H,14H2,1H3/q+1
InChIKeyCACZDZLOMTYCIG-UHFFFAOYSA-N
XLogP4.51
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-(naphthalen-1-ylmethyl)-4aH-quinazolin-1-ium-2,4-dione
CID 78601437
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75185727
3-butan-2-yl-1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 74610259
3-(2,5-dimethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 156591373
2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-4aH-quinazolin-1-ium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 78313593
(3aR,6aS)-5-(3-chlorophenyl)-3-(2-ethylphenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 98185850
3-(3-chlorophenyl)-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869662
3-(3-chlorophenyl)-6-(4-ethoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 78313960
3-(3-chlorophenyl)-5-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 43557973
3-[(4-methylphenyl)methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75271834
2-[1-(3-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 3047053
1-(3-chlorophenyl)-3-methylpyrrolidine-2,5-dione
CID 71519662

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione (CID 73370467) is 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione is Cc1ccccc1C[N+]1=C2C=CC=CC2C(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is CACZDZLOMTYCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN2O2/c1-15-7-2-3-8-16(15)14-24-20-12-5-4-11-19(20)21(26)25(22(24)27)18-10-6-9-17(23)13-18/h2-13,19H,14H2,1H3/q+1.
What are the key properties of 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione?
3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 377.85 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73370467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).