4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid

C24H21BrClNO4 — CID 126218954

IUPAC4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21BrClNO4/c1-3-30-22-11-17(13-27-21-12-19(26)9-4-15(21)2)10-20(25)23(22)31-14-16-5-7-18(8-6-16)24(28)29/h4-13H,3,14H2,1-2H3,(H,28,29)/b27-13+
InChIKeyQNNGZKGITCMUSL-UVHMKAGCSA-N
MW502.79 g/mol
LogP6.84
Rot. Bonds8

About 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126218954) has the molecular formula C24H21BrClNO4 and a molecular weight of 502.79 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126218954
Molecular FormulaC24H21BrClNO4
Molecular Weight502.79 g/mol
Exact Mass501.03
IUPAC Name4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21BrClNO4/c1-3-30-22-11-17(13-27-21-12-19(26)9-4-15(21)2)10-20(25)23(22)31-14-16-5-7-18(8-6-16)24(28)29/h4-13H,3,14H2,1-2H3,(H,28,29)/b27-13+
InChIKeyQNNGZKGITCMUSL-UVHMKAGCSA-N
XLogP6.84
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 56.84
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-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126220648
4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126222034
1-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126221367
4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126220395
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126220707
4-[[4-[(3-chloro-4-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126214248
4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126218388
1-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-phenylmethanimine
CID 126219541
1-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206843
N-(5-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methanimine
CID 126220024
[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenyl] 4-chlorobenzenesulfonate
CID 126214007
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 126218954) is 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=N/c2cc(Cl)ccc2C)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is QNNGZKGITCMUSL-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H21BrClNO4/c1-3-30-22-11-17(13-27-21-12-19(26)9-4-15(21)2)10-20(25)23(22)31-14-16-5-7-18(8-6-16)24(28)29/h4-13H,3,14H2,1-2H3,(H,28,29)/b27-13+.
What are the key properties of 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 502.79 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126218954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).