3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid

C22H20FNO3 — CID 17059181

IUPAC3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2ccccc2OCc2ccccc2F)cccc1C(=O)O
InChIInChI=1S/C22H20FNO3/c1-15-18(22(25)26)9-6-11-20(15)24-13-16-7-3-5-12-21(16)27-14-17-8-2-4-10-19(17)23/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyKITYTRIFVCGRRL-UHFFFAOYSA-N
MW365.40 g/mol
LogP5.02
Rot. Bonds7

About 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid

3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (PubChem CID 17059181) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
PubChem CID17059181
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
SMILESCc1c(NCc2ccccc2OCc2ccccc2F)cccc1C(=O)O
InChIInChI=1S/C22H20FNO3/c1-15-18(22(25)26)9-6-11-20(15)24-13-16-7-3-5-12-21(16)27-14-17-8-2-4-10-19(17)23/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyKITYTRIFVCGRRL-UHFFFAOYSA-N
XLogP5.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.40
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058986
2-[(2-fluorophenyl)methoxy]benzoic acid
CID 8707038
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187
3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059903
3-[(2-ethoxy-3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059594
3-[(4-fluorophenyl)methylamino]-2-methylbenzoic acid
CID 17058960
3-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 66543009
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270
3-fluoro-2-[(2-methoxyphenyl)methylamino]benzoic acid
CID 62648491
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid (CID 17059181) is 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is Cc1c(NCc2ccccc2OCc2ccccc2F)cccc1C(=O)O.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
The InChIKey is KITYTRIFVCGRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c1-15-18(22(25)26)9-6-11-20(15)24-13-16-7-3-5-12-21(16)27-14-17-8-2-4-10-19(17)23/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid?
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid has a molecular weight of 365.40 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 17059181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).