4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

C22H19Cl2NO3 — CID 27108948

IUPAC4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C22H19Cl2NO3/c23-19-9-8-18(21(24)11-19)14-28-20-3-1-2-16(10-20)13-25-12-15-4-6-17(7-5-15)22(26)27/h1-11,25H,12-14H2,(H,26,27)
InChIKeyXZIQUMGHKWQCJG-UHFFFAOYSA-N
MW416.30 g/mol
LogP3.20
Rot. Bonds8

About 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate

4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27108948) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
PubChem CID27108948
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Name4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1
InChIInChI=1S/C22H19Cl2NO3/c23-19-9-8-18(21(24)11-19)14-28-20-3-1-2-16(10-20)13-25-12-15-4-6-17(7-5-15)22(26)27/h1-11,25H,12-14H2,(H,26,27)
InChIKeyXZIQUMGHKWQCJG-UHFFFAOYSA-N
XLogP3.20
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate with MolForge

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Related Compounds

4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110011
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
CID 40725772
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-3-hydroxyprop-2-en-1-one
CID 1477571
3-chloro-4-[(3-ethylphenoxy)methyl]benzamide
CID 102670676
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 17295971
3-[(4-chlorophenyl)methoxyimino]-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]propan-1-one
CID 3739562
2-[[3-[(2,4-dichlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoic acid;ethane
CID 142024078

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (CID 27108948) is 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is O=C([O-])c1ccc(C[NH2+]Cc2cccc(OCc3ccc(Cl)cc3Cl)c2)cc1.
What is the InChIKey of 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is XZIQUMGHKWQCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c23-19-9-8-18(21(24)11-19)14-28-20-3-1-2-16(10-20)13-25-12-15-4-6-17(7-5-15)22(26)27/h1-11,25H,12-14H2,(H,26,27).
What are the key properties of 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 416.30 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27108948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).