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

C22H19ClFNO3 — CID 27137830

IUPAC4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C22H19ClFNO3/c23-19-9-10-21(28-14-17-3-1-2-4-20(17)24)18(11-19)13-25-12-15-5-7-16(8-6-15)22(26)27/h1-11,25H,12-14H2,(H,26,27)
InChIKeyAQHVRBUODDRPPN-UHFFFAOYSA-N
MW399.85 g/mol
LogP2.69
Rot. Bonds8

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

4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27137830) has the molecular formula C22H19ClFNO3 and a molecular weight of 399.85 g/mol. Its IUPAC name is 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
PubChem CID27137830
Molecular FormulaC22H19ClFNO3
Molecular Weight399.85 g/mol
Exact Mass399.10
IUPAC Name4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2F)cc1
InChIInChI=1S/C22H19ClFNO3/c23-19-9-10-21(28-14-17-3-1-2-4-20(17)24)18(11-19)13-25-12-15-5-7-16(8-6-15)22(26)27/h1-11,25H,12-14H2,(H,26,27)
InChIKeyAQHVRBUODDRPPN-UHFFFAOYSA-N
XLogP2.69
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[5-chloro-2-[(2-fluorophenyl)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-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110011
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
CID 40725772
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137650
4-[[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27108948
[2-[(2-fluorophenyl)methoxy]phenyl]methyl-[(4-methylphenyl)methyl]azanium
CID 8635362
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718772
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
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17293162
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450
3,5-dibromo-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707071

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (CID 27137830) is 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is O=C([O-])c1ccc(C[NH2+]Cc2cc(Cl)ccc2OCc2ccccc2F)cc1.
What is the InChIKey of 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is AQHVRBUODDRPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3/c23-19-9-10-21(28-14-17-3-1-2-4-20(17)24)18(11-19)13-25-12-15-5-7-16(8-6-15)22(26)27/h1-11,25H,12-14H2,(H,26,27).
What are the key properties of 4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 399.85 g/mol, XLogP of 2.69, 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-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27137830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).