3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid

C51H51Cl6N3O9 — CID 158426191

About 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid

3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 158426191) has the molecular formula C51H51Cl6N3O9 and a molecular weight of 1062.70 g/mol. Its IUPAC name is 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 158426191
• Molecular Formula: C51H51Cl6N3O9
• Molecular Weight: 1062.70 g/mol
• Exact Mass: 1059.18
• IUPAC Name: 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid
• SMILES: CCNc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1.CNc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1.Nc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1
• InChI: InChI=1S/C18H19Cl2NO3.C17H17Cl2NO3.C16H15Cl2NO3/c1-2-21-14-5-3-4-13(8-14)11-24-18-15(19)9-12(10-16(18)20)6-7-17(22)23;1-20-13-4-2-3-12(7-13)10-23-17-14(18)8-11(9-15(17)19)5-6-16(21)22;17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h3-5,8-10,21H,2,6-7,11H2,1H3,(H,22,23);2-4,7-9,20H,5-6,10H2,1H3,(H,21,22);1-3,6-8H,4-5,9,19H2,(H,20,21)
• InChIKey: HBBQGTPGBGNAAZ-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 189.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.70
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid (CID 158426191) is 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid is CCNc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1.CNc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1.Nc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1.

What is the InChIKey of 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is HBBQGTPGBGNAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3.C17H17Cl2NO3.C16H15Cl2NO3/c1-2-21-14-5-3-4-13(8-14)11-24-18-15(19)9-12(10-16(18)20)6-7-17(22)23;1-20-13-4-2-3-12(7-13)10-23-17-14(18)8-11(9-15(17)19)5-6-16(21)22;17-13-7-10(4-5-15(20)21)8-14(18)16(13)22-9-11-2-1-3-12(19)6-11/h3-5,8-10,21H,2,6-7,11H2,1H3,(H,22,23);2-4,7-9,20H,5-6,10H2,1H3,(H,21,22);1-3,6-8H,4-5,9,19H2,(H,20,21).

What are the key properties of 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid?

3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 1062.70 g/mol, XLogP of 13.82, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 158426191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).