4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate

C17H18ClNO3 — CID 40725772

IUPAC4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
SMILESCCOc1ccc(Cl)cc1C[NH2+]Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H18ClNO3/c1-2-22-16-8-7-15(18)9-14(16)11-19-10-12-3-5-13(6-4-12)17(20)21/h3-9,19H,2,10-11H2,1H3,(H,20,21)
InChIKeyBAUXZCFDEPAAAY-UHFFFAOYSA-N
MW319.79 g/mol
LogP1.37
Rot. Bonds7

About 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate

4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate (PubChem CID 40725772) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
PubChem CID40725772
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
SMILESCCOc1ccc(Cl)cc1C[NH2+]Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C17H18ClNO3/c1-2-22-16-8-7-15(18)9-14(16)11-19-10-12-3-5-13(6-4-12)17(20)21/h3-9,19H,2,10-11H2,1H3,(H,20,21)
InChIKeyBAUXZCFDEPAAAY-UHFFFAOYSA-N
XLogP1.37
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110011
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
CID 7311658
(5-chloro-2-ethoxyphenyl)methyl-(pyridin-4-ylmethyl)azanium
CID 7228232
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
CID 7201411
3-chloro-4-ethoxybenzoate
CID 6927202
4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27108948
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137650
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
3-(5-chloro-2-ethoxyphenyl)propanoyl chloride
CID 82041837

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate (CID 40725772) is 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate is CCOc1ccc(Cl)cc1C[NH2+]Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate?
The InChIKey is BAUXZCFDEPAAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-2-22-16-8-7-15(18)9-14(16)11-19-10-12-3-5-13(6-4-12)17(20)21/h3-9,19H,2,10-11H2,1H3,(H,20,21).
What are the key properties of 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate?
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate has a molecular weight of 319.79 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 40725772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).