4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C23H20BrNO4 — CID 126221971

IUPAC4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H20BrNO4/c1-2-28-21-10-8-20(9-11-21)25-14-18-13-19(24)7-12-22(18)29-15-16-3-5-17(6-4-16)23(26)27/h3-14H,2,15H2,1H3,(H,26,27)/b25-14+
InChIKeyASNQRYHBYLLCEH-AFUMVMLFSA-N
MW454.32 g/mol
LogP5.88
Rot. Bonds8

About 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126221971) has the molecular formula C23H20BrNO4 and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126221971
Molecular FormulaC23H20BrNO4
Molecular Weight454.32 g/mol
Exact Mass453.06
IUPAC Name4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCCOc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H20BrNO4/c1-2-28-21-10-8-20(9-11-21)25-14-18-13-19(24)7-12-22(18)29-15-16-3-5-17(6-4-16)23(26)27/h3-14H,2,15H2,1H3,(H,26,27)/b25-14+
InChIKeyASNQRYHBYLLCEH-AFUMVMLFSA-N
XLogP5.88
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.32
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126206268
4-[[4-chloro-2-(phenyliminomethyl)phenoxy]methyl]benzoic acid
CID 126224839
5-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885110
4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126109722
N'-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 6266636
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(4-phenylmethoxyphenoxy)acetamide
CID 4260574
1-(5-bromo-2-phenylmethoxyphenyl)-N-(3,4-dimethylphenyl)methanimine
CID 126208760
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126219778

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126221971) is 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid is CCOc1ccc(/N=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is ASNQRYHBYLLCEH-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20BrNO4/c1-2-28-21-10-8-20(9-11-21)25-14-18-13-19(24)7-12-22(18)29-15-16-3-5-17(6-4-16)23(26)27/h3-14H,2,15H2,1H3,(H,26,27)/b25-14+.
What are the key properties of 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 454.32 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126221971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).