3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid

C35H35Br4ClN2O6 — CID 158558826

About 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid

3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 158558826) has the molecular formula C35H35Br4ClN2O6 and a molecular weight of 934.74 g/mol. Its IUPAC name is 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 158558826
• Molecular Formula: C35H35Br4ClN2O6
• Molecular Weight: 934.74 g/mol
• Exact Mass: 929.89
• IUPAC Name: 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
• SMILES: CCNc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.Cc1cc(N)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
• InChI: InChI=1S/C18H18Br2ClNO3.C17H17Br2NO3/c1-2-22-14-6-12(5-13(21)9-14)10-25-18-15(19)7-11(8-16(18)20)3-4-17(23)24;1-10-4-12(6-13(20)5-10)9-23-17-14(18)7-11(8-15(17)19)2-3-16(21)22/h5-9,22H,2-4,10H2,1H3,(H,23,24);4-8H,2-3,9,20H2,1H3,(H,21,22)
• InChIKey: HQPYJUPUTZDCFG-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.74
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid (CID 158558826) is 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid is CCNc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.Cc1cc(N)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.

What is the InChIKey of 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is HQPYJUPUTZDCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2ClNO3.C17H17Br2NO3/c1-2-22-14-6-12(5-13(21)9-14)10-25-18-15(19)7-11(8-16(18)20)3-4-17(23)24;1-10-4-12(6-13(20)5-10)9-23-17-14(18)7-11(8-15(17)19)2-3-16(21)22/h5-9,22H,2-4,10H2,1H3,(H,23,24);4-8H,2-3,9,20H2,1H3,(H,21,22).

What are the key properties of 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 934.74 g/mol, XLogP of 10.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 158558826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).