2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one

C24H20ClN3O2 — CID 135938950

About 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one

2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one (PubChem CID 135938950) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one
• PubChem CID: 135938950
• Molecular Formula: C24H20ClN3O2
• Molecular Weight: 417.90 g/mol
• Exact Mass: 417.12
• IUPAC Name: 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one
• SMILES: Cc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)[nH]2)cc(C)c1OCc1ccccn1
• InChI: InChI=1S/C24H20ClN3O2/c1-15-11-17(12-16(2)22(15)30-14-18-7-5-6-10-26-18)13-20(25)23-27-21-9-4-3-8-19(21)24(29)28-23/h3-13H,14H2,1-2H3,(H,27,28,29)/b20-13-
• InChIKey: BEPPJJDXWADDSL-MOSHPQCFSA-N
• XLogP: 5.25
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.90
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one?

The IUPAC name of 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one (CID 135938950) is 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one.

What is the SMILES notation for 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one?

The canonical SMILES for 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one is Cc1cc(/C=C(\Cl)c2nc3ccccc3c(=O)[nH]2)cc(C)c1OCc1ccccn1.

What is the InChIKey of 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one?

The InChIKey is BEPPJJDXWADDSL-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-15-11-17(12-16(2)22(15)30-14-18-7-5-6-10-26-18)13-20(25)23-27-21-9-4-3-8-19(21)24(29)28-23/h3-13H,14H2,1-2H3,(H,27,28,29)/b20-13-.

What are the key properties of 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one?

2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one has a molecular weight of 417.90 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-chloro-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135938950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).