4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate

C24H23Cl2NO4 — CID 27279450

IUPAC4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C24H23Cl2NO4/c1-2-30-22-12-17(14-27-13-16-7-9-18(10-8-16)24(28)29)11-21(26)23(22)31-15-19-5-3-4-6-20(19)25/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyYPKZWPBZWJNGTL-UHFFFAOYSA-N
MW460.36 g/mol
LogP3.60
Rot. Bonds10

About 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate

4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27279450) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
PubChem CID27279450
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C24H23Cl2NO4/c1-2-30-22-12-17(14-27-13-16-7-9-18(10-8-16)24(28)29)11-21(26)23(22)31-15-19-5-3-4-6-20(19)25/h3-12,27H,2,13-15H2,1H3,(H,28,29)
InChIKeyYPKZWPBZWJNGTL-UHFFFAOYSA-N
XLogP3.60
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27004382
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
CID 40725772
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 8706924
4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
CID 7311658
4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110011
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 883200
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate (CID 27279450) is 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate is CCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is YPKZWPBZWJNGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-2-30-22-12-17(14-27-13-16-7-9-18(10-8-16)24(28)29)11-21(26)23(22)31-15-19-5-3-4-6-20(19)25/h3-12,27H,2,13-15H2,1H3,(H,28,29).
What are the key properties of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate?
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 460.36 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27279450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).