3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid

C31H31BrN4O4 — CID 126318159

IUPAC3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
SMILESCN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C31H31BrN4O4/c1-35(2)25-13-11-23(28(17-25)40-19-20-7-6-10-22(15-20)31(38)39)18-33-36-29(21-8-4-3-5-9-21)34-27-14-12-24(32)16-26(27)30(36)37/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,38,39)
InChIKeyIPYRXLXNXDXUJY-UHFFFAOYSA-N
MW603.52 g/mol
LogP6.43
Rot. Bonds8

About 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid

3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid (PubChem CID 126318159) has the molecular formula C31H31BrN4O4 and a molecular weight of 603.52 g/mol. Its IUPAC name is 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
PubChem CID126318159
Molecular FormulaC31H31BrN4O4
Molecular Weight603.52 g/mol
Exact Mass602.15
IUPAC Name3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
SMILESCN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C31H31BrN4O4/c1-35(2)25-13-11-23(28(17-25)40-19-20-7-6-10-22(15-20)31(38)39)18-33-36-29(21-8-4-3-5-9-21)34-27-14-12-24(32)16-26(27)30(36)37/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,38,39)
InChIKeyIPYRXLXNXDXUJY-UHFFFAOYSA-N
XLogP6.43
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4-bromo-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126280838
(2S)-2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]propanoic acid
CID 126340949
3-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126301751
6-bromo-3-[[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126329863
3-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126309927
4-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzoic acid
CID 126308263
3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126332252
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid
CID 126325052
methyl 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126324919
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
3-[[2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 126311917
3-[[2-chloro-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126303743

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid (CID 126318159) is 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid is CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(OCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid?
The InChIKey is IPYRXLXNXDXUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O4/c1-35(2)25-13-11-23(28(17-25)40-19-20-7-6-10-22(15-20)31(38)39)18-33-36-29(21-8-4-3-5-9-21)34-27-14-12-24(32)16-26(27)30(36)37/h6-7,10-18,21H,3-5,8-9,19H2,1-2H3,(H,38,39).
What are the key properties of 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid?
3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid has a molecular weight of 603.52 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126318159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).