4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

C22H18Cl3NO3 — CID 27110011

IUPAC4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H18Cl3NO3/c23-18-7-8-21(29-13-16-5-6-19(24)10-20(16)25)17(9-18)12-26-11-14-1-3-15(4-2-14)22(27)28/h1-10,26H,11-13H2,(H,27,28)
InChIKeyZCJBSYDFGZYWPX-UHFFFAOYSA-N
MW450.75 g/mol
LogP3.85
Rot. Bonds8

About 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27110011) has the molecular formula C22H18Cl3NO3 and a molecular weight of 450.75 g/mol. Its IUPAC name is 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
PubChem CID27110011
Molecular FormulaC22H18Cl3NO3
Molecular Weight450.75 g/mol
Exact Mass449.04
IUPAC Name4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H18Cl3NO3/c23-18-7-8-21(29-13-16-5-6-19(24)10-20(16)25)17(9-18)12-26-11-14-1-3-15(4-2-14)22(27)28/h1-10,26H,11-13H2,(H,27,28)
InChIKeyZCJBSYDFGZYWPX-UHFFFAOYSA-N
XLogP3.85
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.75
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate with MolForge

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Related Compounds

4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
CID 40725772
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27108948
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27004382
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137650
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
4-[(2,4-dichlorophenyl)methoxy]-3-iodobenzohydrazide
CID 91682061

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (CID 27110011) is 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is O=C([O-])c1ccc(C[NH2+]Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is ZCJBSYDFGZYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3NO3/c23-18-7-8-21(29-13-16-5-6-19(24)10-20(16)25)17(9-18)12-26-11-14-1-3-15(4-2-14)22(27)28/h1-10,26H,11-13H2,(H,27,28).
What are the key properties of 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 450.75 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27110011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).