4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate

C26H22FNO3 — CID 27185359

IUPAC4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C26H22FNO3/c27-22-12-7-19(8-13-22)17-31-25-14-11-20-3-1-2-4-23(20)24(25)16-28-15-18-5-9-21(10-6-18)26(29)30/h1-14,28H,15-17H2,(H,29,30)
InChIKeyBSKKMIQOZCCOCA-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.18
Rot. Bonds8

About 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate

4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate (PubChem CID 27185359) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate
PubChem CID27185359
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate
SMILESO=C([O-])c1ccc(C[NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1
InChIInChI=1S/C26H22FNO3/c27-22-12-7-19(8-13-22)17-31-25-14-11-20-3-1-2-4-23(20)24(25)16-28-15-18-5-9-21(10-6-18)26(29)30/h1-14,28H,15-17H2,(H,29,30)
InChIKeyBSKKMIQOZCCOCA-UHFFFAOYSA-N
XLogP3.18
TPSA65.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137650
[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl-(pyridin-3-ylmethyl)azanium chloride
CID 44665886
[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl-(pyridin-2-ylmethyl)azanium chloride
CID 44663912
[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methanol
CID 964391
[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl carbamate
CID 175568006
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
1-(3-bromopropyl)-2-[(4-fluorophenyl)methoxy]naphthalene
CID 171486262
4-[[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27137830
3-bromo-4-[(4-fluorophenyl)methoxy]benzoate
CID 8706894
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-2-phenylethanamine
CID 4715865
4-[[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylazaniumyl]methyl]benzoate
CID 27013344
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl]-3-methylbutan-1-amine
CID 17210543

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate (CID 27185359) is 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate is O=C([O-])c1ccc(C[NH2+]Cc2c(OCc3ccc(F)cc3)ccc3ccccc23)cc1.
What is the InChIKey of 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate?
The InChIKey is BSKKMIQOZCCOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-22-12-7-19(8-13-22)17-31-25-14-11-20-3-1-2-4-23(20)24(25)16-28-15-18-5-9-21(10-6-18)26(29)30/h1-14,28H,15-17H2,(H,29,30).
What are the key properties of 4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate?
4-[[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylazaniumyl]methyl]benzoate has a molecular weight of 415.46 g/mol, XLogP of 3.18, 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]naphthalen-1-yl]methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 27185359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).