3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

C22H19F2NO3 — CID 155550405

IUPAC3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C22H19F2NO3/c1-14-9-15(12-25-19-4-2-3-16(10-19)22(26)27)5-8-21(14)28-13-17-6-7-18(23)11-20(17)24/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyIZPOHTQFQUPKDW-UHFFFAOYSA-N
MW383.39 g/mol
LogP5.16
Rot. Bonds7

About 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid

3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (PubChem CID 155550405) has the molecular formula C22H19F2NO3 and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
PubChem CID155550405
Molecular FormulaC22H19F2NO3
Molecular Weight383.39 g/mol
Exact Mass383.13
IUPAC Name3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C22H19F2NO3/c1-14-9-15(12-25-19-4-2-3-16(10-19)22(26)27)5-8-21(14)28-13-17-6-7-18(23)11-20(17)24/h2-11,25H,12-13H2,1H3,(H,26,27)
InChIKeyIZPOHTQFQUPKDW-UHFFFAOYSA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.39
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The IUPAC name of 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid (CID 155550405) is 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is Cc1cc(CNc2cccc(C(=O)O)c2)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
The InChIKey is IZPOHTQFQUPKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO3/c1-14-9-15(12-25-19-4-2-3-16(10-19)22(26)27)5-8-21(14)28-13-17-6-7-18(23)11-20(17)24/h2-11,25H,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid?
3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid has a molecular weight of 383.39 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid is sourced from PubChem (CID 155550405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).