2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

C31H31F2N3O5 — CID 69496639

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496639) has the molecular formula C31H31F2N3O5 and a molecular weight of 563.60 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
• PubChem CID: 69496639
• Molecular Formula: C31H31F2N3O5
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(OCCCN(C)C)c2F)c1
• InChI: InChI=1S/C31H31F2N3O5/c1-19-11-12-24(31(37)38)25(15-19)41-30-27(33)28(39-14-6-13-36(2)3)26(32)29(35-30)40-23-10-5-9-22(17-23)21-8-4-7-20(16-21)18-34/h4-5,7-12,15-17H,6,13-14,18,34H2,1-3H3,(H,37,38)
• InChIKey: RMNNARMJJJBRCW-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 107.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496639) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(OCCCN(C)C)c2F)c1.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?

The InChIKey is RMNNARMJJJBRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O5/c1-19-11-12-24(31(37)38)25(15-19)41-30-27(33)28(39-14-6-13-36(2)3)26(32)29(35-30)40-23-10-5-9-22(17-23)21-8-4-7-20(16-21)18-34/h4-5,7-12,15-17H,6,13-14,18,34H2,1-3H3,(H,37,38).

What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 563.60 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-[3-(dimethylamino)propoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).