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

C22H17Cl2NO3 — CID 126218388

IUPAC4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C22H17Cl2NO3/c1-14-2-8-18(23)11-20(14)25-12-16-5-9-21(19(24)10-16)28-13-15-3-6-17(7-4-15)22(26)27/h2-12H,13H2,1H3,(H,26,27)/b25-12+
InChIKeyNRHASCARSJYESA-BRJLIKDPSA-N
MW414.29 g/mol
LogP6.33
Rot. Bonds6

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

4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126218388) has the molecular formula C22H17Cl2NO3 and a molecular weight of 414.29 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126218388
Molecular FormulaC22H17Cl2NO3
Molecular Weight414.29 g/mol
Exact Mass413.06
IUPAC Name4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C22H17Cl2NO3/c1-14-2-8-18(23)11-20(14)25-12-16-5-9-21(19(24)10-16)28-13-15-3-6-17(7-4-15)22(26)27/h2-12H,13H2,1H3,(H,26,27)/b25-12+
InChIKeyNRHASCARSJYESA-BRJLIKDPSA-N
XLogP6.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.29
LogP ≤ 56.33
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
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-phenylacetamide
CID 126215405
4-[[2,4-dibromo-6-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126222034
N-(5-chloro-2-methylphenyl)-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126218322
4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126220395
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
1-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126214961
2-[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126384549
1-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126221367
4-[[2-chloro-4-[(2,4-dimethylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126209766
4-[[3-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126207463

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126218388) is 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is Cc1ccc(Cl)cc1/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is NRHASCARSJYESA-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H17Cl2NO3/c1-14-2-8-18(23)11-20(14)25-12-16-5-9-21(19(24)10-16)28-13-15-3-6-17(7-4-15)22(26)27/h2-12H,13H2,1H3,(H,26,27)/b25-12+.
What are the key properties of 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 414.29 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(5-chloro-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).