ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

C24H28N2O7 — CID 162961224

About ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate

ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (PubChem CID 162961224) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• PubChem CID: 162961224
• Molecular Formula: C24H28N2O7
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.19
• IUPAC Name: ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate
• SMILES: CCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3
• InChI: InChI=1S/C24H28N2O7/c1-5-31-23(28)17-10-14(6-8-26-9-7-25-13-26)19-21(30-4)15-11-18(24(2,3)29)33-20(15)16(12-27)22(19)32-17/h6-7,9-10,13,18,27,29H,5,8,11-12H2,1-4H3/b14-6+/t18-/m0/s1
• InChIKey: FMKPHAZJARPIHH-LQELHHAWSA-N
• XLogP: 2.38
• TPSA: 112.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The IUPAC name of ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate (CID 162961224) is ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate.

What is the SMILES notation for ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The canonical SMILES for ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is CCOC(=O)C1=C/C(=C\Cn2ccnc2)c2c(OC)c3c(c(CO)c2O1)O[C@H](C(C)(C)O)C3.

What is the InChIKey of ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

The InChIKey is FMKPHAZJARPIHH-LQELHHAWSA-N. The full InChI is InChI=1S/C24H28N2O7/c1-5-31-23(28)17-10-14(6-8-26-9-7-25-13-26)19-21(30-4)15-11-18(24(2,3)29)33-20(15)16(12-27)22(19)32-17/h6-7,9-10,13,18,27,29H,5,8,11-12H2,1-4H3/b14-6+/t18-/m0/s1.

What are the key properties of ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate?

ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5E)-9-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-5-(2-imidazol-1-ylethylidene)-4-methoxy-2,3-dihydrofuro[3,2-g]chromene-7-carboxylate is sourced from PubChem (CID 162961224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).