3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid

C25H18BrClN4O6 — CID 126313835

IUPAC3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H18BrClN4O6/c1-2-22-29-20-7-6-17(26)10-19(20)24(32)30(22)28-12-16-9-18(27)11-21(31(35)36)23(16)37-13-14-4-3-5-15(8-14)25(33)34/h3-12H,2,13H2,1H3,(H,33,34)
InChIKeyUOLXHFCGSYHEHV-UHFFFAOYSA-N
MW585.80 g/mol
LogP5.44
Rot. Bonds8

About 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid

3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid (PubChem CID 126313835) has the molecular formula C25H18BrClN4O6 and a molecular weight of 585.80 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
PubChem CID126313835
Molecular FormulaC25H18BrClN4O6
Molecular Weight585.80 g/mol
Exact Mass584.01
IUPAC Name3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H18BrClN4O6/c1-2-22-29-20-7-6-17(26)10-19(20)24(32)30(22)28-12-16-9-18(27)11-21(31(35)36)23(16)37-13-14-4-3-5-15(8-14)25(33)34/h3-12H,2,13H2,1H3,(H,33,34)
InChIKeyUOLXHFCGSYHEHV-UHFFFAOYSA-N
XLogP5.44
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.80
LogP ≤ 55.44
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

6-bromo-3-[[5-chloro-3-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126303792
3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126297451
methyl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetate
CID 126298711
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126285070
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126284385
4-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126320464
6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126292929
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
CID 126305752
4-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126325526
6-bromo-3-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126304947
ethyl (2R)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]propanoate
CID 126305491
6-bromo-3-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126314637

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid (CID 126313835) is 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
The InChIKey is UOLXHFCGSYHEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN4O6/c1-2-22-29-20-7-6-17(26)10-19(20)24(32)30(22)28-12-16-9-18(27)11-21(31(35)36)23(16)37-13-14-4-3-5-15(8-14)25(33)34/h3-12H,2,13H2,1H3,(H,33,34).
What are the key properties of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid?
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid has a molecular weight of 585.80 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126313835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).