2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid

C18H17BrClNO4 — CID 126222878

IUPAC2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H17BrClNO4/c1-3-24-16-7-12(6-14(19)18(16)25-10-17(22)23)9-21-13-5-4-11(2)15(20)8-13/h4-9H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyNUPUEKDOHZFZDM-ZVBGSRNCSA-N
MW426.69 g/mol
LogP5.02
Rot. Bonds7

About 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid

2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid (PubChem CID 126222878) has the molecular formula C18H17BrClNO4 and a molecular weight of 426.69 g/mol. Its IUPAC name is 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
PubChem CID126222878
Molecular FormulaC18H17BrClNO4
Molecular Weight426.69 g/mol
Exact Mass425.00
IUPAC Name2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)O
InChIInChI=1S/C18H17BrClNO4/c1-3-24-16-7-12(6-14(19)18(16)25-10-17(22)23)9-21-13-5-4-11(2)15(20)8-13/h4-9H,3,10H2,1-2H3,(H,22,23)/b21-9+
InChIKeyNUPUEKDOHZFZDM-ZVBGSRNCSA-N
XLogP5.02
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.02
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
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]phenoxy]acetic acid
CID 126206778
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 126205504
1-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206843
2-[2-bromo-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]acetic acid
CID 5412063
4-[[4-[(3-chloro-4-methylphenyl)iminomethyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 126214248
N-(3-chloro-4-methylphenyl)-1-(3-ethoxy-5-iodo-4-methoxyphenyl)methanimine
CID 126214752
4-[[2-bromo-4-[(5-chloro-2-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126218954
N-(3-chloro-4-methylphenyl)-1-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methanimine
CID 126221635
2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 137059390
N-[(E)-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126260711
1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126217459

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid (CID 126222878) is 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid is CCOc1cc(/C=N/c2ccc(C)c(Cl)c2)cc(Br)c1OCC(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
The InChIKey is NUPUEKDOHZFZDM-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H17BrClNO4/c1-3-24-16-7-12(6-14(19)18(16)25-10-17(22)23)9-21-13-5-4-11(2)15(20)8-13/h4-9H,3,10H2,1-2H3,(H,22,23)/b21-9+.
What are the key properties of 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid?
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid has a molecular weight of 426.69 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126222878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).