3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

C23H17ClIN3O4 — CID 126351723

About 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione

3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 126351723) has the molecular formula C23H17ClIN3O4 and a molecular weight of 561.76 g/mol. Its IUPAC name is 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
• PubChem CID: 126351723
• Molecular Formula: C23H17ClIN3O4
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.00
• IUPAC Name: 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione
• SMILES: COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H17ClIN3O4/c1-31-20-11-14(10-18(25)21(20)32-13-15-6-2-4-8-17(15)24)12-26-28-22(29)16-7-3-5-9-19(16)27-23(28)30/h2-12H,13H2,1H3,(H,27,30)
• InChIKey: NVGDGKFYKZASKA-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The IUPAC name of 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione (CID 126351723) is 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione.

What is the SMILES notation for 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The canonical SMILES for 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

The InChIKey is NVGDGKFYKZASKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClIN3O4/c1-31-20-11-14(10-18(25)21(20)32-13-15-6-2-4-8-17(15)24)12-26-28-22(29)16-7-3-5-9-19(16)27-23(28)30/h2-12H,13H2,1H3,(H,27,30).

What are the key properties of 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione?

3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 561.76 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 126351723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).