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

C23H21Cl2NO4 — CID 27004382

IUPAC4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C23H21Cl2NO4/c1-29-21-11-16(13-26-12-15-6-8-17(9-7-15)23(27)28)10-20(25)22(21)30-14-18-4-2-3-5-19(18)24/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyFDBCKHGUBKHLLG-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.21
Rot. Bonds9

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

4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27004382) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
PubChem CID27004382
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
SMILESCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C23H21Cl2NO4/c1-29-21-11-16(13-26-12-15-6-8-17(9-7-15)23(27)28)10-20(25)22(21)30-14-18-4-2-3-5-19(18)24/h2-11,26H,12-14H2,1H3,(H,27,28)
InChIKeyFDBCKHGUBKHLLG-UHFFFAOYSA-N
XLogP3.21
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate with MolForge

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Related Compounds

4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
5-(bromomethyl)-1-chloro-2-[(2-chlorophenyl)methoxy]-3-methoxybenzene
CID 43324504
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-cyanoacetamide
CID 20986144
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-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methyl-[(4-fluorophenyl)methyl]azanium
CID 7632298
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol
CID 2215596
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723998
5-(chloromethyl)-2-[(2-chlorophenyl)methoxy]-1,3-dimethoxybenzene
CID 43516801
2-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 2960435
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332494

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate (CID 27004382) is 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate is COc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is FDBCKHGUBKHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-29-21-11-16(13-26-12-15-6-8-17(9-7-15)23(27)28)10-20(25)22(21)30-14-18-4-2-3-5-19(18)24/h2-11,26H,12-14H2,1H3,(H,27,28).
What are the key properties of 4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate?
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 446.33 g/mol, XLogP of 3.21, 9 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-methoxyphenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27004382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).