2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide

C25H18Cl3N3O4 — CID 137269267

About 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide

2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 137269267) has the molecular formula C25H18Cl3N3O4 and a molecular weight of 530.80 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 137269267
• Molecular Formula: C25H18Cl3N3O4
• Molecular Weight: 530.80 g/mol
• Exact Mass: 529.04
• IUPAC Name: 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: COc1cc(/C=C(/Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H18Cl3N3O4/c1-34-22-11-14(6-9-21(22)35-13-23(32)29-19-5-3-2-4-17(19)27)10-18(28)24-30-20-12-15(26)7-8-16(20)25(33)31-24/h2-12H,13H2,1H3,(H,29,32)(H,30,31,33)/b18-10+
• InChIKey: AZTBGTAUHFSHAD-VCHYOVAHSA-N
• XLogP: 5.99
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide (CID 137269267) is 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide is COc1cc(/C=C(/Cl)c2nc3cc(Cl)ccc3c(=O)[nH]2)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?

The InChIKey is AZTBGTAUHFSHAD-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H18Cl3N3O4/c1-34-22-11-14(6-9-21(22)35-13-23(32)29-19-5-3-2-4-17(19)27)10-18(28)24-30-20-12-15(26)7-8-16(20)25(33)31-24/h2-12H,13H2,1H3,(H,29,32)(H,30,31,33)/b18-10+.

What are the key properties of 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide?

2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 530.80 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-chloro-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)ethenyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 137269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).