2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

C28H24ClN3O5 — CID 177158980

About 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 177158980) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 177158980
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
• SMILES: COc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3ccc(Cl)cc3c2=O)cc1OC
• InChI: InChI=1S/C28H24ClN3O5/c1-36-23-10-7-17(15-24(23)37-2)11-13-31-25(30-22-9-8-18(29)16-21(22)28(31)35)12-14-32-26(33)19-5-3-4-6-20(19)27(32)34/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: IFYYIPMDRCBRHW-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 177158980) is 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is COc1ccc(CCn2c(CCN3C(=O)c4ccccc4C3=O)nc3ccc(Cl)cc3c2=O)cc1OC.

What is the InChIKey of 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?

The InChIKey is IFYYIPMDRCBRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-36-23-10-7-17(15-24(23)37-2)11-13-31-25(30-22-9-8-18(29)16-21(22)28(31)35)12-14-32-26(33)19-5-3-4-6-20(19)27(32)34/h3-10,15-16H,11-14H2,1-2H3.

What are the key properties of 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?

2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 517.97 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 177158980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).