3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid

C37H37Br2Cl4N3O7 — CID 87883304

About 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 87883304) has the molecular formula C37H37Br2Cl4N3O7 and a molecular weight of 937.34 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 87883304
• Molecular Formula: C37H37Br2Cl4N3O7
• Molecular Weight: 937.34 g/mol
• Exact Mass: 932.98
• IUPAC Name: 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
• SMILES: CC(C)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCNc1cc(Cl)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1
• InChI: InChI=1S/C19H19Br2ClN2O4.C18H18Cl3NO3/c1-10(2)23-13-4-11(3-12(22)5-13)9-28-19-15(20)6-14(7-16(19)21)24-17(25)8-18(26)27;1-2-22-14-6-12(5-13(19)9-14)10-25-18-15(20)7-11(8-16(18)21)3-4-17(23)24/h3-7,10,23H,8-9H2,1-2H3,(H,24,25)(H,26,27);5-9,22H,2-4,10H2,1H3,(H,23,24)
• InChIKey: KHVAYXPWJVESEY-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 146.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.34
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid (CID 87883304) is 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid is CC(C)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCNc1cc(Cl)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1.

What is the InChIKey of 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is KHVAYXPWJVESEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2ClN2O4.C18H18Cl3NO3/c1-10(2)23-13-4-11(3-12(22)5-13)9-28-19-15(20)6-14(7-16(19)21)24-17(25)8-18(26)27;1-2-22-14-6-12(5-13(19)9-14)10-25-18-15(20)7-11(8-16(18)21)3-4-17(23)24/h3-7,10,23H,8-9H2,1-2H3,(H,24,25)(H,26,27);5-9,22H,2-4,10H2,1H3,(H,23,24).

What are the key properties of 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid?

3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 937.34 g/mol, XLogP of 11.35, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 87883304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).