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

C25H19BrN4O6 — CID 126284385

IUPAC3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H19BrN4O6/c1-2-23-28-21-8-6-18(26)12-20(21)24(31)29(23)27-13-17-11-19(30(34)35)7-9-22(17)36-14-15-4-3-5-16(10-15)25(32)33/h3-13H,2,14H2,1H3,(H,32,33)
InChIKeyDYMZBMTYMRPDND-UHFFFAOYSA-N
MW551.35 g/mol
LogP4.79
Rot. Bonds8

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

3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (PubChem CID 126284385) has the molecular formula C25H19BrN4O6 and a molecular weight of 551.35 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
PubChem CID126284385
Molecular FormulaC25H19BrN4O6
Molecular Weight551.35 g/mol
Exact Mass550.05
IUPAC Name3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C25H19BrN4O6/c1-2-23-28-21-8-6-18(26)12-20(21)24(31)29(23)27-13-17-11-19(30(34)35)7-9-22(17)36-14-15-4-3-5-16(10-15)25(32)33/h3-13H,2,14H2,1H3,(H,32,33)
InChIKeyDYMZBMTYMRPDND-UHFFFAOYSA-N
XLogP4.79
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.35
LogP ≤ 54.79
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

3-[[2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126317672
3-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126297451
6-bromo-3-[[2-[(2,4-dibromophenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126300270
6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126287770
6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126311391
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]methyl]benzoic acid
CID 126313835
6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305385
(2S)-2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]propanoic acid
CID 126299889
3-[[5-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126299137
6-bromo-3-[[5-nitro-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126305087
propan-2-yl 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]acetate
CID 126315145
6-bromo-3-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126292929

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (CID 126284385) is 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
The InChIKey is DYMZBMTYMRPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O6/c1-2-23-28-21-8-6-18(26)12-20(21)24(31)29(23)27-13-17-11-19(30(34)35)7-9-22(17)36-14-15-4-3-5-16(10-15)25(32)33/h3-13H,2,14H2,1H3,(H,32,33).
What are the key properties of 3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid has a molecular weight of 551.35 g/mol, XLogP of 4.79, 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-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126284385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).