N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide

C23H16ClN5O6 — CID 4032250

IUPACN-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
SMILESO=C(COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN5O6/c24-15-8-10-16(11-9-15)26-20(30)13-35-21-14(4-3-7-19(21)29(33)34)12-25-28-22(31)17-5-1-2-6-18(17)27-23(28)32/h1-12H,13H2,(H,26,30)(H,27,32)
InChIKeyRWMBYRXUTCMUML-UHFFFAOYSA-N
MW493.86 g/mol
LogP3.15
Rot. Bonds7

About N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide

N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide (PubChem CID 4032250) has the molecular formula C23H16ClN5O6 and a molecular weight of 493.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
PubChem CID4032250
Molecular FormulaC23H16ClN5O6
Molecular Weight493.86 g/mol
Exact Mass493.08
IUPAC NameN-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide
SMILESO=C(COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN5O6/c24-15-8-10-16(11-9-15)26-20(30)13-35-21-14(4-3-7-19(21)29(33)34)12-25-28-22(31)17-5-1-2-6-18(17)27-23(28)32/h1-12H,13H2,(H,26,30)(H,27,32)
InChIKeyRWMBYRXUTCMUML-UHFFFAOYSA-N
XLogP3.15
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.86
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126349178
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126360995
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126283997
3-[[2-(2-morpholin-4-yl-2-oxoethoxy)-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3621193
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3918389
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
N-(4-chlorophenyl)-2-[2-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126411557
3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3880336
ethyl 2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 3434324
N-(4-chlorophenyl)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetamide
CID 126288647

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide (CID 4032250) is N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide is O=C(COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cccc1[N+](=O)[O-])Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?
The InChIKey is RWMBYRXUTCMUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O6/c24-15-8-10-16(11-9-15)26-20(30)13-35-21-14(4-3-7-19(21)29(33)34)12-25-28-22(31)17-5-1-2-6-18(17)27-23(28)32/h1-12H,13H2,(H,26,30)(H,27,32).
What are the key properties of N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide?
N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide has a molecular weight of 493.86 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetamide is sourced from PubChem (CID 4032250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).