(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

C28H26ClFN4O2 — CID 58458998

About (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one

(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (PubChem CID 58458998) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
• PubChem CID: 58458998
• Molecular Formula: C28H26ClFN4O2
• Molecular Weight: 504.99 g/mol
• Exact Mass: 504.17
• IUPAC Name: (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one
• SMILES: CN(C)C/C=C/C(=O)Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C28H26ClFN4O2/c1-34(2)12-4-7-23(35)14-19-8-10-26-24(15-19)28(32-18-31-26)33-22-9-11-27(25(29)16-22)36-17-20-5-3-6-21(30)13-20/h3-11,13,15-16,18H,12,14,17H2,1-2H3,(H,31,32,33)/b7-4+
• InChIKey: KCIBWAAWXZXLMF-QPJJXVBHSA-N
• XLogP: 5.97
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.99
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?

The IUPAC name of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one (CID 58458998) is (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one.

What is the SMILES notation for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?

The canonical SMILES for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is CN(C)C/C=C/C(=O)Cc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?

The InChIKey is KCIBWAAWXZXLMF-QPJJXVBHSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c1-34(2)12-4-7-23(35)14-19-8-10-26-24(15-19)28(32-18-31-26)33-22-9-11-27(25(29)16-22)36-17-20-5-3-6-21(30)13-20/h3-11,13,15-16,18H,12,14,17H2,1-2H3,(H,31,32,33)/b7-4+.

What are the key properties of (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one?

(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one has a molecular weight of 504.99 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-5-(dimethylamino)pent-3-en-2-one is sourced from PubChem (CID 58458998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).