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

C22H20FNO3 — CID 27137650

IUPAC4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FNO3/c23-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)14-24-13-16-5-9-18(10-6-16)22(25)26/h1-12,24H,13-15H2,(H,25,26)
InChIKeyCXHNQSDPZXUNCD-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.03
Rot. Bonds8

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

4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (PubChem CID 27137650) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
PubChem CID27137650
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2ccccc2OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H20FNO3/c23-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)14-24-13-16-5-9-18(10-6-16)22(25)26/h1-12,24H,13-15H2,(H,25,26)
InChIKeyCXHNQSDPZXUNCD-UHFFFAOYSA-N
XLogP2.03
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-[(4-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-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate
CID 27185359
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
(4-methylphenyl)methyl-[(2-phenylmethoxyphenyl)methyl]azanium
CID 8623256
[2-[(2-fluorophenyl)methoxy]phenyl]methyl-[(4-methylphenyl)methyl]azanium
CID 8635362
4-[[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110011
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294879
4-[[(5-chloro-2-ethoxyphenyl)methylazaniumyl]methyl]benzoate
CID 40725772
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27004382
4-[[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27279450

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate (CID 27137650) is 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is O=C([O-])c1ccc(C[NH2+]Cc2ccccc2OCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
The InChIKey is CXHNQSDPZXUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-20-11-7-17(8-12-20)15-27-21-4-2-1-3-19(21)14-24-13-16-5-9-18(10-6-16)22(25)26/h1-12,24H,13-15H2,(H,25,26).
What are the key properties of 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate?
4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate has a molecular weight of 365.40 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27137650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).