2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

C23H17ClN4O4 — CID 3944031

IUPAC2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)Nc1ccccc1
InChIInChI=1S/C23H17ClN4O4/c24-18-12-15(10-11-20(18)32-14-21(29)26-16-6-2-1-3-7-16)13-25-28-22(30)17-8-4-5-9-19(17)27-23(28)31/h1-13H,14H2,(H,26,29)(H,27,31)
InChIKeyDUXOBUUPGBNOIY-UHFFFAOYSA-N
MW448.87 g/mol
LogP3.24
Rot. Bonds6

About 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 3944031) has the molecular formula C23H17ClN4O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
PubChem CID3944031
Molecular FormulaC23H17ClN4O4
Molecular Weight448.87 g/mol
Exact Mass448.09
IUPAC Name2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)Nc1ccccc1
InChIInChI=1S/C23H17ClN4O4/c24-18-12-15(10-11-20(18)32-14-21(29)26-16-6-2-1-3-7-16)13-25-28-22(30)17-8-4-5-9-19(17)27-23(28)31/h1-13H,14H2,(H,26,29)(H,27,31)
InChIKeyDUXOBUUPGBNOIY-UHFFFAOYSA-N
XLogP3.24
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-phenylacetamide
CID 126358160
2-[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126367804
(2S)-2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126348547
2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126371064
2-[2-bromo-6-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126358706
N-(4-chlorophenyl)-2-[1-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxyacetamide
CID 3986666
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 4032892
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 4575125
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-iodophenoxy]-N-(2-fluorophenyl)acetamide
CID 126353823
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126350518
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 5127721
2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
CID 126353779

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (CID 3944031) is 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The InChIKey is DUXOBUUPGBNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O4/c24-18-12-15(10-11-20(18)32-14-21(29)26-16-6-2-1-3-7-16)13-25-28-22(30)17-8-4-5-9-19(17)27-23(28)31/h1-13H,14H2,(H,26,29)(H,27,31).
What are the key properties of 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 448.87 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 3944031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).