(E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one

C106H84Cl9N11O11 — CID 161400508

About (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 161400508) has the molecular formula C106H84Cl9N11O11 and a molecular weight of 2006.98 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 161400508
• Molecular Formula: C106H84Cl9N11O11
• Molecular Weight: 2006.98 g/mol
• Exact Mass: 2001.35
• IUPAC Name: (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2)cc(OC)c1OC.COc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2)cc1OC.COc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2Cl)cc1.Nc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2Cl)cc1.O=C(/C=C/c1cccnc1Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H21ClN2O4.C22H19ClN2O3.C21H16Cl2N2O2.C20H13Cl3N2O.C20H15Cl2N3O/c1-28-20-13-16(14-21(29-2)22(20)30-3)19(27)11-6-15-5-4-12-25-23(15)26-18-9-7-17(24)8-10-18;1-27-20-12-6-16(14-21(20)28-2)19(26)11-5-15-4-3-13-24-22(15)25-18-9-7-17(23)8-10-18;1-27-17-8-4-14(5-9-17)20(26)11-6-15-3-2-12-24-21(15)25-19-10-7-16(22)13-18(19)23;21-15-6-3-13(4-7-15)19(26)10-5-14-2-1-11-24-20(14)25-18-9-8-16(22)12-17(18)23;21-15-6-9-18(17(22)12-15)25-20-14(2-1-11-24-20)5-10-19(26)13-3-7-16(23)8-4-13/h4-14H,1-3H3,(H,25,26);3-14H,1-2H3,(H,24,25);2-13H,1H3,(H,24,25);1-12H,(H,24,25);1-12H,23H2,(H,24,25)/b11-6+;11-5+;11-6+;2*10-5+
• InChIKey: VUEFYUSHTUCNMA-JAWYERNOSA-N
• XLogP: 29.12
• TPSA: 291.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2006.98
LogP ≤ 5	29.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 161400508) is (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2)cc(OC)c1OC.COc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2)cc1OC.COc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2Cl)cc1.Nc1ccc(C(=O)/C=C/c2cccnc2Nc2ccc(Cl)cc2Cl)cc1.O=C(/C=C/c1cccnc1Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.

What is the InChIKey of (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

The InChIKey is VUEFYUSHTUCNMA-JAWYERNOSA-N. The full InChI is InChI=1S/C23H21ClN2O4.C22H19ClN2O3.C21H16Cl2N2O2.C20H13Cl3N2O.C20H15Cl2N3O/c1-28-20-13-16(14-21(29-2)22(20)30-3)19(27)11-6-15-5-4-12-25-23(15)26-18-9-7-17(24)8-10-18;1-27-20-12-6-16(14-21(20)28-2)19(26)11-5-15-4-3-13-24-22(15)25-18-9-7-17(23)8-10-18;1-27-17-8-4-14(5-9-17)20(26)11-6-15-3-2-12-24-21(15)25-19-10-7-16(22)13-18(19)23;21-15-6-3-13(4-7-15)19(26)10-5-14-2-1-11-24-20(14)25-18-9-8-16(22)12-17(18)23;21-15-6-9-18(17(22)12-15)25-20-14(2-1-11-24-20)5-10-19(26)13-3-7-16(23)8-4-13/h4-14H,1-3H3,(H,25,26);3-14H,1-2H3,(H,24,25);2-13H,1H3,(H,24,25);1-12H,(H,24,25);1-12H,23H2,(H,24,25)/b11-6+;11-5+;11-6+;2*10-5+.

What are the key properties of (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one?

(E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 2006.98 g/mol, XLogP of 29.12, 31 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-aminophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one;(E)-3-[2-(4-chloroanilino)-3-pyridinyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;(E)-1-(4-chlorophenyl)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]prop-2-en-1-one;(E)-3-[2-(2,4-dichloroanilino)-3-pyridinyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 161400508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).