6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C25H20ClNO4 — CID 3825481

About 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 3825481) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 3825481
• Molecular Formula: C25H20ClNO4
• Molecular Weight: 433.89 g/mol
• Exact Mass: 433.11
• IUPAC Name: 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(c1ccc(Oc2ccccc2)cc1)CO3
• InChI: InChI=1S/C25H20ClNO4/c1-15-16(2)25(28)31-23-20(15)12-22(26)24-21(23)13-27(14-29-24)17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3
• InChIKey: ZESOKZMMYJHCHV-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 51.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.89
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 3825481) is 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

What is the SMILES notation for 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The canonical SMILES for 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(c1ccc(Oc2ccccc2)cc1)CO3.

What is the InChIKey of 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The InChIKey is ZESOKZMMYJHCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-15-16(2)25(28)31-23-20(15)12-22(26)24-21(23)13-27(14-29-24)17-8-10-19(11-9-17)30-18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3.

What are the key properties of 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 433.89 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3,4-dimethyl-9-(4-phenoxyphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 3825481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).