5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid

C20H18FNO3 — CID 10427297

IUPAC5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)ccc2c1CNCc1ccc(F)cc1
InChIInChI=1S/C20H18FNO3/c1-25-19-9-5-14-10-15(20(23)24)4-8-17(14)18(19)12-22-11-13-2-6-16(21)7-3-13/h2-10,22H,11-12H2,1H3,(H,23,24)
InChIKeyUYVYIKXAUBPGKU-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.98
Rot. Bonds6

About 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid

5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid (PubChem CID 10427297) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid
PubChem CID10427297
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid
SMILESCOc1ccc2cc(C(=O)O)ccc2c1CNCc1ccc(F)cc1
InChIInChI=1S/C20H18FNO3/c1-25-19-9-5-14-10-15(20(23)24)4-8-17(14)18(19)12-22-11-13-2-6-16(21)7-3-13/h2-10,22H,11-12H2,1H3,(H,23,24)
InChIKeyUYVYIKXAUBPGKU-UHFFFAOYSA-N
XLogP3.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid?
The IUPAC name of 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid (CID 10427297) is 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid is COc1ccc2cc(C(=O)O)ccc2c1CNCc1ccc(F)cc1.
What is the InChIKey of 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid?
The InChIKey is UYVYIKXAUBPGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-25-19-9-5-14-10-15(20(23)24)4-8-17(14)18(19)12-22-11-13-2-6-16(21)7-3-13/h2-10,22H,11-12H2,1H3,(H,23,24).
What are the key properties of 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid?
5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid has a molecular weight of 339.37 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methylamino]methyl]-6-methoxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 10427297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).