(E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide

C33H31Cl2N5O4 — CID 146255854

About (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 146255854) has the molecular formula C33H31Cl2N5O4 and a molecular weight of 632.55 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 146255854
• Molecular Formula: C33H31Cl2N5O4
• Molecular Weight: 632.55 g/mol
• Exact Mass: 631.18
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1c(OC2CCOC2)ccc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c(C#N)cnc12
• InChI: InChI=1S/C33H31Cl2N5O4/c1-40(2)13-4-7-30(41)39-33-29(44-25-12-14-42-20-25)11-9-26-31(22(17-36)18-37-32(26)33)38-24-8-10-28(27(35)16-24)43-19-21-5-3-6-23(34)15-21/h3-11,15-16,18,25H,12-14,19-20H2,1-2H3,(H,37,38)(H,39,41)/b7-4+
• InChIKey: NMUSFGXXLVYWAQ-QPJJXVBHSA-N
• XLogP: 6.96
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.55
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide (CID 146255854) is (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1c(OC2CCOC2)ccc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)c(C#N)cnc12.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is NMUSFGXXLVYWAQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C33H31Cl2N5O4/c1-40(2)13-4-7-30(41)39-33-29(44-25-12-14-42-20-25)11-9-26-31(22(17-36)18-37-32(26)33)38-24-8-10-28(27(35)16-24)43-19-21-5-3-6-23(34)15-21/h3-11,15-16,18,25H,12-14,19-20H2,1-2H3,(H,37,38)(H,39,41)/b7-4+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 632.55 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-8-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146255854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).