3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid

C23H22FNO3 — CID 155531716

IUPAC3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid
SMILESCc1cc(CN(C)c2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO3/c1-16-12-18(14-25(2)21-5-3-4-19(13-21)23(26)27)8-11-22(16)28-15-17-6-9-20(24)10-7-17/h3-13H,14-15H2,1-2H3,(H,26,27)
InChIKeyIAGDQCXWSPYNRC-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.05
Rot. Bonds7

About 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid

3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid (PubChem CID 155531716) has the molecular formula C23H22FNO3 and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid
PubChem CID155531716
Molecular FormulaC23H22FNO3
Molecular Weight379.43 g/mol
Exact Mass379.16
IUPAC Name3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid
SMILESCc1cc(CN(C)c2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO3/c1-16-12-18(14-25(2)21-5-3-4-19(13-21)23(26)27)8-11-22(16)28-15-17-6-9-20(24)10-7-17/h3-13H,14-15H2,1-2H3,(H,26,27)
InChIKeyIAGDQCXWSPYNRC-UHFFFAOYSA-N
XLogP5.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid (CID 155531716) is 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid is Cc1cc(CN(C)c2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid?
The InChIKey is IAGDQCXWSPYNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO3/c1-16-12-18(14-25(2)21-5-3-4-19(13-21)23(26)27)8-11-22(16)28-15-17-6-9-20(24)10-7-17/h3-13H,14-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid?
3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid has a molecular weight of 379.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 155531716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).