(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide

C35H35ClFN5O5 — CID 89496183

About (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide (PubChem CID 89496183) has the molecular formula C35H35ClFN5O5 and a molecular weight of 660.15 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide
• PubChem CID: 89496183
• Molecular Formula: C35H35ClFN5O5
• Molecular Weight: 660.15 g/mol
• Exact Mass: 659.23
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide
• SMILES: CCOCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OC1CCOC1
• InChI: InChI=1S/C35H35ClFN5O5/c1-2-44-14-12-39-11-4-7-34(43)42-31-17-28-30(18-33(31)47-27-10-13-45-22-27)40-20-24(19-38)35(28)41-26-8-9-32(29(36)16-26)46-21-23-5-3-6-25(37)15-23/h3-9,15-18,20,27,39H,2,10-14,21-22H2,1H3,(H,40,41)(H,42,43)/b7-4+
• InChIKey: BCWZETNSPKVNOM-QPJJXVBHSA-N
• XLogP: 6.51
• TPSA: 126.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.15
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide (CID 89496183) is (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide is CCOCCNC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c(C#N)cnc2cc1OC1CCOC1.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?

The InChIKey is BCWZETNSPKVNOM-QPJJXVBHSA-N. The full InChI is InChI=1S/C35H35ClFN5O5/c1-2-44-14-12-39-11-4-7-34(43)42-31-17-28-30(18-33(31)47-27-10-13-45-22-27)40-20-24(19-38)35(28)41-26-8-9-32(29(36)16-26)46-21-23-5-3-6-25(37)15-23/h3-9,15-18,20,27,39H,2,10-14,21-22H2,1H3,(H,40,41)(H,42,43)/b7-4+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide has a molecular weight of 660.15 g/mol, XLogP of 6.51, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-(2-ethoxyethylamino)but-2-enamide is sourced from PubChem (CID 89496183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).