4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C22H16Br2ClNO3 — CID 126222034

IUPAC4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16Br2ClNO3/c1-13-2-7-18(25)10-20(13)26-11-16-8-17(23)9-19(24)21(16)29-12-14-3-5-15(6-4-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)/b26-11+
InChIKeyFQCYIRCXGHYYSK-KBKYJPHKSA-N
MW537.64 g/mol
LogP7.20
Rot. Bonds6

About 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126222034) has the molecular formula C22H16Br2ClNO3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126222034
Molecular FormulaC22H16Br2ClNO3
Molecular Weight537.64 g/mol
Exact Mass534.92
IUPAC Name4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16Br2ClNO3/c1-13-2-7-18(25)10-20(13)26-11-16-8-17(23)9-19(24)21(16)29-12-14-3-5-15(6-4-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)/b26-11+
InChIKeyFQCYIRCXGHYYSK-KBKYJPHKSA-N
XLogP7.20
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126218954
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
1-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126219842
4-[[2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenoxy]methyl]benzoic acid
CID 126082413
N-(3-chloro-4-methylphenyl)-2-[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]acetamide
CID 126215869
4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126218388
4-[[2,4-dibromo-6-[(4-ethoxyphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126206268
1-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126206151
1-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126207810
1-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205449
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126220707
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 126219288

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126222034) is 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is Cc1ccc(Cl)cc1/N=C/c1cc(Br)cc(Br)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is FQCYIRCXGHYYSK-KBKYJPHKSA-N. The full InChI is InChI=1S/C22H16Br2ClNO3/c1-13-2-7-18(25)10-20(13)26-11-16-8-17(23)9-19(24)21(16)29-12-14-3-5-15(6-4-14)22(27)28/h2-11H,12H2,1H3,(H,27,28)/b26-11+.
What are the key properties of 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 537.64 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126222034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).