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

C22H20FNO3 — CID 155520333

IUPAC3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(OCc2ccc(F)cc2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H20FNO3/c1-24(20-4-2-3-18(13-20)22(25)26)14-16-7-11-21(12-8-16)27-15-17-5-9-19(23)10-6-17/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyMOCMFDPYPKDKHG-UHFFFAOYSA-N
MW365.40 g/mol
LogP4.74
Rot. Bonds7

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

3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid (PubChem CID 155520333) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid
PubChem CID155520333
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(OCc2ccc(F)cc2)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H20FNO3/c1-24(20-4-2-3-18(13-20)22(25)26)14-16-7-11-21(12-8-16)27-15-17-5-9-19(23)10-6-17/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyMOCMFDPYPKDKHG-UHFFFAOYSA-N
XLogP4.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[[4-[(4-Chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
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3-[[4-[(4-Methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid
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5-[(4-Ethoxybenzyl)amino]-2-(morpholin-4-yl)benzoic acid
CID 1859522
3-[[4-(2-Methylpropoxy)benzoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid (CID 155520333) is 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid is CN(Cc1ccc(OCc2ccc(F)cc2)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid?
The InChIKey is MOCMFDPYPKDKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c1-24(20-4-2-3-18(13-20)22(25)26)14-16-7-11-21(12-8-16)27-15-17-5-9-19(23)10-6-17/h2-13H,14-15H2,1H3,(H,25,26).
What are the key properties of 3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid?
3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid has a molecular weight of 365.40 g/mol, XLogP of 4.74, 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]phenyl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 155520333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).