[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C35H34F3NO10 — CID 3837776

About [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 3837776) has the molecular formula C35H34F3NO10 and a molecular weight of 685.65 g/mol. Its IUPAC name is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 3837776
• Molecular Formula: C35H34F3NO10
• Molecular Weight: 685.65 g/mol
• Exact Mass: 685.21
• IUPAC Name: [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1
• InChI: InChI=1S/C35H34F3NO10/c1-33(2,3)48-31(42)39-25(18-20-12-14-22(15-13-20)46-32(43)49-34(4,5)6)30(41)45-23-16-17-24-26(19-23)47-29(35(36,37)38)28(27(24)40)44-21-10-8-7-9-11-21/h7-17,19,25H,18H2,1-6H3,(H,39,42)
• InChIKey: OEGQQDOYEOGSGK-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 139.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.65
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The IUPAC name of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 3837776) is [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

What is the SMILES notation for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The canonical SMILES for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is CC(C)(C)OC(=O)NC(Cc1ccc(OC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1.

What is the InChIKey of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The InChIKey is OEGQQDOYEOGSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3NO10/c1-33(2,3)48-31(42)39-25(18-20-12-14-22(15-13-20)46-32(43)49-34(4,5)6)30(41)45-23-16-17-24-26(19-23)47-29(35(36,37)38)28(27(24)40)44-21-10-8-7-9-11-21/h7-17,19,25H,18H2,1-6H3,(H,39,42).

What are the key properties of [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 685.65 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 3837776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).