methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C27H19F3O8 — CID 95398738

About methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 95398738) has the molecular formula C27H19F3O8 and a molecular weight of 528.44 g/mol. Its IUPAC name is methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
• PubChem CID: 95398738
• Molecular Formula: C27H19F3O8
• Molecular Weight: 528.44 g/mol
• Exact Mass: 528.10
• IUPAC Name: methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
• SMILES: COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1
• InChI: InChI=1S/C27H19F3O8/c1-34-17-7-3-15(4-8-17)21(31)14-36-19-11-12-20-22(13-19)38-25(27(28,29)30)24(23(20)32)37-18-9-5-16(6-10-18)26(33)35-2/h3-13H,14H2,1-2H3
• InChIKey: DEXCETGCLHFPJR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 101.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.44
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?

The IUPAC name of methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 95398738) is methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

What is the SMILES notation for methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?

The canonical SMILES for methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1.

What is the InChIKey of methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?

The InChIKey is DEXCETGCLHFPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3O8/c1-34-17-7-3-15(4-8-17)21(31)14-36-19-11-12-20-22(13-19)38-25(27(28,29)30)24(23(20)32)37-18-9-5-16(6-10-18)26(33)35-2/h3-13H,14H2,1-2H3.

What are the key properties of methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?

methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 528.44 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 95398738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).