ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C32H36O8 — CID 162827946

About ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162827946) has the molecular formula C32H36O8 and a molecular weight of 548.63 g/mol. Its IUPAC name is ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 162827946
• Molecular Formula: C32H36O8
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.24
• IUPAC Name: ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCCOc1c2c(cc3c1C(=C1CCC(=O)C(c4ccc(O)cc4)C1)C=C(C(=O)OCC)O3)OC(C(C)(C)O)C2
• InChI: InChI=1S/C32H36O8/c1-5-13-38-30-23-16-28(32(3,4)36)40-25(23)17-26-29(30)22(15-27(39-26)31(35)37-6-2)19-9-12-24(34)21(14-19)18-7-10-20(33)11-8-18/h7-8,10-11,15,17,21,28,33,36H,5-6,9,12-14,16H2,1-4H3
• InChIKey: YZHUPSAUQDFIGA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162827946) is ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCCOc1c2c(cc3c1C(=C1CCC(=O)C(c4ccc(O)cc4)C1)C=C(C(=O)OCC)O3)OC(C(C)(C)O)C2.

What is the InChIKey of ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is YZHUPSAUQDFIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8/c1-5-13-38-30-23-16-28(32(3,4)36)40-25(23)17-26-29(30)22(15-27(39-26)31(35)37-6-2)19-9-12-24(34)21(14-19)18-7-10-20(33)11-8-18/h7-8,10-11,15,17,21,28,33,36H,5-6,9,12-14,16H2,1-4H3.

What are the key properties of ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 548.63 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-(4-hydroxyphenyl)-4-oxocyclohexylidene]-2-(2-hydroxypropan-2-yl)-4-propoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162827946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).