3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

C23H20BrNO4 — CID 1282381

IUPAC3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H20BrNO4/c1-15-6-8-20(19(24)10-15)25-13-16-7-9-21(22(12-16)28-2)29-14-17-4-3-5-18(11-17)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)/b25-13+
InChIKeyZEAIIQNNZOHMKU-DHRITJCHSA-N
MW454.32 g/mol
LogP5.79
Rot. Bonds7

About 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid

3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 1282381) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID1282381
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=N/c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C23H20BrNO4/c1-15-6-8-20(19(24)10-15)25-13-16-7-9-21(22(12-16)28-2)29-14-17-4-3-5-18(11-17)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)/b25-13+
InChIKeyZEAIIQNNZOHMKU-DHRITJCHSA-N
XLogP5.79
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

5-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126391051
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
N-(2,3-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126218926
4-[[2-methoxy-4-[(2-methylsulfanylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23763275
3-[[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 4681231
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950
3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1027004
3-[(2E)-2-[[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]benzoic acid
CID 110505152
3-[(2-chloro-4-methylphenoxy)methyl]benzoic acid
CID 62669913
3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1335829

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 1282381) is 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=N/c2ccc(C)cc2Br)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is ZEAIIQNNZOHMKU-DHRITJCHSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-15-6-8-20(19(24)10-15)25-13-16-7-9-21(22(12-16)28-2)29-14-17-4-3-5-18(11-17)23(26)27/h3-13H,14H2,1-2H3,(H,26,27)/b25-13+.
What are the key properties of 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid?
3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 454.32 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-bromo-4-methylphenyl)iminomethyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1282381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).