[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate

C26H17F5O7 — CID 95397915

About [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate

[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (PubChem CID 95397915) has the molecular formula C26H17F5O7 and a molecular weight of 536.41 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

Molecular Properties

• Compound Name: [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• PubChem CID: 95397915
• Molecular Formula: C26H17F5O7
• Molecular Weight: 536.41 g/mol
• Exact Mass: 536.09
• IUPAC Name: [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• SMILES: COc1ccc(-c2c(C)c3cc(OC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc3oc2=O)cc1OC
• InChI: InChI=1S/C26H17F5O7/c1-11-14-9-13(37-18(32)10-36-25-23(30)21(28)20(27)22(29)24(25)31)5-7-15(14)38-26(33)19(11)12-4-6-16(34-2)17(8-12)35-3/h4-9H,10H2,1-3H3
• InChIKey: ZPKGXYJBZBUJMP-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (CID 95397915) is [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is COc1ccc(-c2c(C)c3cc(OC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc3oc2=O)cc1OC.

What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The InChIKey is ZPKGXYJBZBUJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5O7/c1-11-14-9-13(37-18(32)10-36-25-23(30)21(28)20(27)22(29)24(25)31)5-7-15(14)38-26(33)19(11)12-4-6-16(34-2)17(8-12)35-3/h4-9H,10H2,1-3H3.

What are the key properties of [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate has a molecular weight of 536.41 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is sourced from PubChem (CID 95397915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).