[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C35H26F3NO8 — CID 7567176

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 7567176) has the molecular formula C35H26F3NO8 and a molecular weight of 645.59 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 7567176
• Molecular Formula: C35H26F3NO8
• Molecular Weight: 645.59 g/mol
• Exact Mass: 645.16
• IUPAC Name: [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: O=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1)OCc1ccccc1
• InChI: InChI=1S/C35H26F3NO8/c36-35(37,38)32-30(23-11-14-27-29(18-23)44-16-15-43-27)31(40)25-13-12-24(19-28(25)47-32)46-33(41)26(17-21-7-3-1-4-8-21)39-34(42)45-20-22-9-5-2-6-10-22/h1-14,18-19,26H,15-17,20H2,(H,39,42)/t26-/m1/s1
• InChIKey: SNZNSNULJBXKRP-AREMUKBSSA-N
• XLogP: 6.69
• TPSA: 113.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.59
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 7567176) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1)OCc1ccccc1.

What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is SNZNSNULJBXKRP-AREMUKBSSA-N. The full InChI is InChI=1S/C35H26F3NO8/c36-35(37,38)32-30(23-11-14-27-29(18-23)44-16-15-43-27)31(40)25-13-12-24(19-28(25)47-32)46-33(41)26(17-21-7-3-1-4-8-21)39-34(42)45-20-22-9-5-2-6-10-22/h1-14,18-19,26H,15-17,20H2,(H,39,42)/t26-/m1/s1.

What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 645.59 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 7567176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).