2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

C25H20N4O7 — CID 126412389

IUPAC2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O
InChIInChI=1S/C25H20N4O7/c1-2-35-21-13-16(12-20(29(33)34)23(21)36-15-22(30)31)14-26-28-24(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)25(28)32/h3-14H,2,15H2,1H3,(H,30,31)
InChIKeyWKSAEYPZMGMUHG-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.72
Rot. Bonds9

About 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid

2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (PubChem CID 126412389) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
PubChem CID126412389
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC Name2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
SMILESCCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O
InChIInChI=1S/C25H20N4O7/c1-2-35-21-13-16(12-20(29(33)34)23(21)36-15-22(30)31)14-26-28-24(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)25(28)32/h3-14H,2,15H2,1H3,(H,30,31)
InChIKeyWKSAEYPZMGMUHG-UHFFFAOYSA-N
XLogP3.72
TPSA146.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126405734
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126408823
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126406267
2-[2-ethoxy-6-iodo-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126406766
2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409034
3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126305847
3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411801
2-[2-ethoxy-6-nitro-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126302824
2-[2-bromo-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126409900
(2S)-2-[2-methoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126406324
2-[2-chloro-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126407290
3-[[3-methoxy-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405313

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid (CID 126412389) is 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
The InChIKey is WKSAEYPZMGMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7/c1-2-35-21-13-16(12-20(29(33)34)23(21)36-15-22(30)31)14-26-28-24(17-8-4-3-5-9-17)27-19-11-7-6-10-18(19)25(28)32/h3-14H,2,15H2,1H3,(H,30,31).
What are the key properties of 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid?
2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid has a molecular weight of 488.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-6-nitro-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenoxy]acetic acid is sourced from PubChem (CID 126412389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).