3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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

C94H101Br4Cl6N5O15 — CID 173183141

About 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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 173183141) has the molecular formula C94H101Br4Cl6N5O15 and a molecular weight of 2073.20 g/mol. Its IUPAC name is 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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: 173183141
• Molecular Formula: C94H101Br4Cl6N5O15
• Molecular Weight: 2073.20 g/mol
• Exact Mass: 2065.22
• IUPAC Name: 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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: CC(C)CNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.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.O=C(O)CCc1cc(Br)c(OCc2cccc(NCC3CCCCC3)c2)c(Br)c1
• InChI: InChI=1S/C23H27Br2NO3.C20H23Br2NO3.C18H19Cl2NO3.C17H17Cl2NO3.C16H15Cl2NO3/c24-20-12-17(9-10-22(27)28)13-21(25)23(20)29-15-18-7-4-8-19(11-18)26-14-16-5-2-1-3-6-16;1-13(2)11-23-16-5-3-4-15(8-16)12-26-20-17(21)9-14(10-18(20)22)6-7-19(24)25;1-2-21-14-5-3-4-13(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/h4,7-8,11-13,16,26H,1-3,5-6,9-10,14-15H2,(H,27,28);3-5,8-10,13,23H,6-7,11-12H2,1-2H3,(H,24,25);3-5,8-10,21H,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: XNSWLEDDLXOZAQ-UHFFFAOYSA-N
• XLogP: 26.50
• TPSA: 306.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2073.20
LogP ≤ 5	26.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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 173183141) is 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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 CC(C)CNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.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.O=C(O)CCc1cc(Br)c(OCc2cccc(NCC3CCCCC3)c2)c(Br)c1.

What is the InChIKey of 3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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 XNSWLEDDLXOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Br2NO3.C20H23Br2NO3.C18H19Cl2NO3.C17H17Cl2NO3.C16H15Cl2NO3/c24-20-12-17(9-10-22(27)28)13-21(25)23(20)29-15-18-7-4-8-19(11-18)26-14-16-5-2-1-3-6-16;1-13(2)11-23-16-5-3-4-15(8-16)12-26-20-17(21)9-14(10-18(20)22)6-7-19(24)25;1-2-21-14-5-3-4-13(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/h4,7-8,11-13,16,26H,1-3,5-6,9-10,14-15H2,(H,27,28);3-5,8-10,13,23H,6-7,11-12H2,1-2H3,(H,24,25);3-5,8-10,21H,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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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 2073.20 g/mol, XLogP of 26.50, 39 rotatable bonds, 10 hydrogen bond donors, and 15 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-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]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 173183141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).