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

C29H25BrN4O6 — CID 126308263

IUPAC4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C29H25BrN4O6/c30-22-10-12-25-24(15-22)28(35)33(27(32-25)19-4-2-1-3-5-19)31-16-21-14-23(34(38)39)11-13-26(21)40-17-18-6-8-20(9-7-18)29(36)37/h6-16,19H,1-5,17H2,(H,36,37)
InChIKeyHLZOKTCZDBKBLR-UHFFFAOYSA-N
MW605.45 g/mol
LogP6.27
Rot. Bonds8

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

4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (PubChem CID 126308263) has the molecular formula C29H25BrN4O6 and a molecular weight of 605.45 g/mol. Its IUPAC name is 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
PubChem CID126308263
Molecular FormulaC29H25BrN4O6
Molecular Weight605.45 g/mol
Exact Mass604.10
IUPAC Name4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C29H25BrN4O6/c30-22-10-12-25-24(15-22)28(35)33(27(32-25)19-4-2-1-3-5-19)31-16-21-14-23(34(38)39)11-13-26(21)40-17-18-6-8-20(9-7-18)29(36)37/h6-16,19H,1-5,17H2,(H,36,37)
InChIKeyHLZOKTCZDBKBLR-UHFFFAOYSA-N
XLogP6.27
TPSA136.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.45
LogP ≤ 56.27
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'}

Analyze 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126319809
6-bromo-3-[[5-bromo-2-[(5-nitro-2-pyridinyl)oxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126312549
3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280838
6-bromo-3-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126337021
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126332124
6-bromo-3-[[3-chloro-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126310692
6-bromo-3-[[5-chloro-3-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126327403
4-[[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126299051
2-[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]-N-phenylacetamide
CID 126292036
3-[[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126284385
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid (CID 126308263) is 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
The InChIKey is HLZOKTCZDBKBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrN4O6/c30-22-10-12-25-24(15-22)28(35)33(27(32-25)19-4-2-1-3-5-19)31-16-21-14-23(34(38)39)11-13-26(21)40-17-18-6-8-20(9-7-18)29(36)37/h6-16,19H,1-5,17H2,(H,36,37).
What are the key properties of 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid?
4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid has a molecular weight of 605.45 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126308263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).