[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate

C25H20F3NO5 — CID 175564086

IUPAC[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1OC(F)(F)F
InChIInChI=1S/C25H20F3NO5/c1-2-22(30)33-23-20(12-7-13-21(23)34-25(26,27)28)29-24(31)32-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-13,19H,2,14H2,1H3,(H,29,31)
InChIKeyVMPWVJPGZBIBCJ-UHFFFAOYSA-N
MW471.43 g/mol
LogP6.26
Rot. Bonds6

About [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate

[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate (PubChem CID 175564086) has the molecular formula C25H20F3NO5 and a molecular weight of 471.43 g/mol. Its IUPAC name is [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate.

Molecular Properties

Compound Name[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate
PubChem CID175564086
Molecular FormulaC25H20F3NO5
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC Name[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate
SMILESCCC(=O)Oc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1OC(F)(F)F
InChIInChI=1S/C25H20F3NO5/c1-2-22(30)33-23-20(12-7-13-21(23)34-25(26,27)28)29-24(31)32-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-13,19H,2,14H2,1H3,(H,29,31)
InChIKeyVMPWVJPGZBIBCJ-UHFFFAOYSA-N
XLogP6.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate?
The IUPAC name of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate (CID 175564086) is [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate.
What is the SMILES notation for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate?
The canonical SMILES for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate is CCC(=O)Oc1c(NC(=O)OCC2c3ccccc3-c3ccccc32)cccc1OC(F)(F)F.
What is the InChIKey of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate?
The InChIKey is VMPWVJPGZBIBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO5/c1-2-22(30)33-23-20(12-7-13-21(23)34-25(26,27)28)29-24(31)32-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-13,19H,2,14H2,1H3,(H,29,31).
What are the key properties of [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate?
[2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate has a molecular weight of 471.43 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(trifluoromethoxy)phenyl] propanoate is sourced from PubChem (CID 175564086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).