(E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide

C28H23BrClN5O3 — CID 141236732

About (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide

(E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide (PubChem CID 141236732) has the molecular formula C28H23BrClN5O3 and a molecular weight of 592.88 g/mol. Its IUPAC name is (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide
• PubChem CID: 141236732
• Molecular Formula: C28H23BrClN5O3
• Molecular Weight: 592.88 g/mol
• Exact Mass: 591.07
• IUPAC Name: (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CBr
• InChI: InChI=1S/C28H23BrClN5O3/c1-2-37-26-14-23-21(13-24(26)35-27(36)7-5-10-29)28(18(15-31)16-33-23)34-19-8-9-25(22(30)12-19)38-17-20-6-3-4-11-32-20/h3-9,11-14,16H,2,10,17H2,1H3,(H,33,34)(H,35,36)/b7-5+
• InChIKey: ZLLNKUZNTSGCHV-FNORWQNLSA-N
• XLogP: 6.77
• TPSA: 109.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.88
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide?

The IUPAC name of (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide (CID 141236732) is (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide.

What is the SMILES notation for (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide?

The canonical SMILES for (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CBr.

What is the InChIKey of (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide?

The InChIKey is ZLLNKUZNTSGCHV-FNORWQNLSA-N. The full InChI is InChI=1S/C28H23BrClN5O3/c1-2-37-26-14-23-21(13-24(26)35-27(36)7-5-10-29)28(18(15-31)16-33-23)34-19-8-9-25(22(30)12-19)38-17-20-6-3-4-11-32-20/h3-9,11-14,16H,2,10,17H2,1H3,(H,33,34)(H,35,36)/b7-5+.

What are the key properties of (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide?

(E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide has a molecular weight of 592.88 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-bromo-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide is sourced from PubChem (CID 141236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).