3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid

C143H146Br4Cl7F3N14O35 — CID 173183312

About 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid

3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid (PubChem CID 173183312) has the molecular formula C143H146Br4Cl7F3N14O35 and a molecular weight of 3245.58 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
• PubChem CID: 173183312
• Molecular Formula: C143H146Br4Cl7F3N14O35
• Molecular Weight: 3245.58 g/mol
• Exact Mass: 3236.46
• IUPAC Name: 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
• SMILES: CCC(=O)Nc1cc(C)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.CCC(=O)Nc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1.CCC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCC(=O)Nc1cc(Cl)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CCC(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1
• InChI: InChI=1S/C22H23F3N2O5.C22H26N2O5.C21H23ClN2O5.C20H20Br2N2O5.C20H20Cl2N2O5.C19H17Br2ClN2O5.C19H17Cl3N2O5/c1-4-18(28)26-17-8-14(7-15(9-17)22(23,24)25)11-32-21-12(2)5-16(6-13(21)3)27-19(29)10-20(30)31;1-5-19(25)23-17-7-13(2)6-16(10-17)12-29-22-14(3)8-18(9-15(22)4)24-20(26)11-21(27)28;1-4-18(25)23-17-8-14(7-15(22)9-17)11-29-21-12(2)5-16(6-13(21)3)24-19(26)10-20(27)28;2*1-3-17(25)23-13-5-11(2)4-12(6-13)10-29-20-15(21)7-14(8-16(20)22)24-18(26)9-19(27)28;1-2-16(25)23-12-4-10(3-11(22)5-12)9-29-19-14(20)6-13(7-15(19)21)24-17(26)8-18(27)28;1-2-16(25)23-12-4-10(3-11(20)5-12)9-29-19-14(21)6-13(7-15(19)22)24-17(26)8-18(27)28/h5-9H,4,10-11H2,1-3H3,(H,26,28)(H,27,29)(H,30,31);6-10H,5,11-12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28);5-9H,4,10-11H2,1-3H3,(H,23,25)(H,24,26)(H,27,28);2*4-8H,3,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28);2*3-7H,2,8-9H2,1H3,(H,23,25)(H,24,26)(H,27,28)
• InChIKey: GJHAIXGRMDHQLA-UHFFFAOYSA-N
• XLogP: 32.61
• TPSA: 733.11 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 56
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3245.58
LogP ≤ 5	32.61
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid (CID 173183312) is 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid is CCC(=O)Nc1cc(C)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCC(=O)Nc1cc(C)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.CCC(=O)Nc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1.CCC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)c1.CCC(=O)Nc1cc(Cl)cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)c1.CCC(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)c1.

What is the InChIKey of 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

The InChIKey is GJHAIXGRMDHQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O5.C22H26N2O5.C21H23ClN2O5.C20H20Br2N2O5.C20H20Cl2N2O5.C19H17Br2ClN2O5.C19H17Cl3N2O5/c1-4-18(28)26-17-8-14(7-15(9-17)22(23,24)25)11-32-21-12(2)5-16(6-13(21)3)27-19(29)10-20(30)31;1-5-19(25)23-17-7-13(2)6-16(10-17)12-29-22-14(3)8-18(9-15(22)4)24-20(26)11-21(27)28;1-4-18(25)23-17-8-14(7-15(22)9-17)11-29-21-12(2)5-16(6-13(21)3)24-19(26)10-20(27)28;2*1-3-17(25)23-13-5-11(2)4-12(6-13)10-29-20-15(21)7-14(8-16(20)22)24-18(26)9-19(27)28;1-2-16(25)23-12-4-10(3-11(22)5-12)9-29-19-14(20)6-13(7-15(19)21)24-17(26)8-18(27)28;1-2-16(25)23-12-4-10(3-11(20)5-12)9-29-19-14(21)6-13(7-15(19)22)24-17(26)8-18(27)28/h5-9H,4,10-11H2,1-3H3,(H,26,28)(H,27,29)(H,30,31);6-10H,5,11-12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28);5-9H,4,10-11H2,1-3H3,(H,23,25)(H,24,26)(H,27,28);2*4-8H,3,9-10H2,1-2H3,(H,23,25)(H,24,26)(H,27,28);2*3-7H,2,8-9H2,1H3,(H,23,25)(H,24,26)(H,27,28).

What are the key properties of 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid?

3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid has a molecular weight of 3245.58 g/mol, XLogP of 32.61, 56 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 173183312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).