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

C29H26BrN3O4 — CID 126280838

IUPAC3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(Br)cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H26BrN3O4/c30-23-13-14-26(37-18-19-7-6-10-21(15-19)29(35)36)22(16-23)17-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-24(25)28(33)34/h4-7,10-17,20H,1-3,8-9,18H2,(H,35,36)
InChIKeyFPPZLMCZKKUWLB-UHFFFAOYSA-N
MW560.45 g/mol
LogP6.37
Rot. Bonds7

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

3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126280838) has the molecular formula C29H26BrN3O4 and a molecular weight of 560.45 g/mol. Its IUPAC name is 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126280838
Molecular FormulaC29H26BrN3O4
Molecular Weight560.45 g/mol
Exact Mass559.11
IUPAC Name3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(Br)cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1
InChIInChI=1S/C29H26BrN3O4/c30-23-13-14-26(37-18-19-7-6-10-21(15-19)29(35)36)22(16-23)17-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-24(25)28(33)34/h4-7,10-17,20H,1-3,8-9,18H2,(H,35,36)
InChIKeyFPPZLMCZKKUWLB-UHFFFAOYSA-N
XLogP6.37
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.45
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126318159
(2S)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302814
(2R)-2-[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126302815
3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126311917
4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126308263
4-[[2-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126299051
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743
methyl 2-[4-bromo-2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126319546
3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126332252
2-cyclohexyl-3-[[2-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126294699
3-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126306739

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126280838) is 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(Br)cc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is FPPZLMCZKKUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrN3O4/c30-23-13-14-26(37-18-19-7-6-10-21(15-19)29(35)36)22(16-23)17-31-33-27(20-8-2-1-3-9-20)32-25-12-5-4-11-24(25)28(33)34/h4-7,10-17,20H,1-3,8-9,18H2,(H,35,36).
What are the key properties of 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid?
3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 560.45 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126280838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).