4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile

C30H28ClN5O3 — CID 161335811

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile (PubChem CID 161335811) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile
• PubChem CID: 161335811
• Molecular Formula: C30H28ClN5O3
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.19
• IUPAC Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/N(C)C
• InChI: InChI=1S/C30H28ClN5O3/c1-4-38-29-16-27-25(14-20(29)13-24(37)10-12-36(2)3)30(21(17-32)18-34-27)35-22-8-9-28(26(31)15-22)39-19-23-7-5-6-11-33-23/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)/b12-10+
• InChIKey: KSWHXPKJDRSWNO-ZRDIBKRKSA-N
• XLogP: 6.06
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile (CID 161335811) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/N(C)C.

What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

The InChIKey is KSWHXPKJDRSWNO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-4-38-29-16-27-25(14-20(29)13-24(37)10-12-36(2)3)30(21(17-32)18-34-27)35-22-8-9-28(26(31)15-22)39-19-23-7-5-6-11-33-23/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)/b12-10+.

What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile?

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile has a molecular weight of 542.04 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-[(E)-4-(dimethylamino)-2-oxobut-3-enyl]-7-ethoxyquinoline-3-carbonitrile is sourced from PubChem (CID 161335811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).