2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

C29H20ClN5O5 — CID 126407290

IUPAC2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C29H20ClN5O5/c30-23-15-19(16-25(35(38)39)27(23)40-18-26(36)32-21-11-5-2-6-12-21)17-31-34-28(20-9-3-1-4-10-20)33-24-14-8-7-13-22(24)29(34)37/h1-17H,18H2,(H,32,36)
InChIKeyGCZKAZCOZGRZDB-UHFFFAOYSA-N
MW553.96 g/mol
LogP5.52
Rot. Bonds8

About 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide

2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (PubChem CID 126407290) has the molecular formula C29H20ClN5O5 and a molecular weight of 553.96 g/mol. Its IUPAC name is 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
PubChem CID126407290
Molecular FormulaC29H20ClN5O5
Molecular Weight553.96 g/mol
Exact Mass553.12
IUPAC Name2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
SMILESO=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1
InChIInChI=1S/C29H20ClN5O5/c30-23-15-19(16-25(35(38)39)27(23)40-18-26(36)32-21-11-5-2-6-12-21)17-31-34-28(20-9-3-1-4-10-20)33-24-14-8-7-13-22(24)29(34)37/h1-17H,18H2,(H,32,36)
InChIKeyGCZKAZCOZGRZDB-UHFFFAOYSA-N
XLogP5.52
TPSA128.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 55.52
H-Bond Donors ≤ 51
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-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126408823
2-[4-chloro-2-nitro-6-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126409680
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126406267
2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
CID 126292142
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126295687
2-[2,6-dichloro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126407931
3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 137058329
methyl (2S)-2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126410787
2-[4-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126288586
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-chloro-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
CID 126304123
2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409900
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126412389

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide (CID 126407290) is 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
The InChIKey is GCZKAZCOZGRZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O5/c30-23-15-19(16-25(35(38)39)27(23)40-18-26(36)32-21-11-5-2-6-12-21)17-31-34-28(20-9-3-1-4-10-20)33-24-14-8-7-13-22(24)29(34)37/h1-17H,18H2,(H,32,36).
What are the key properties of 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide?
2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide has a molecular weight of 553.96 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126407290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).