(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate

C22H19F3O3 — CID 59482827

IUPAC(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)COc1cccc2cc3ccccc3cc12)C(F)(F)F
InChIInChI=1S/C22H19F3O3/c1-14(22(23,24)25)20(26)28-21(2,3)13-27-19-10-6-9-17-11-15-7-4-5-8-16(15)12-18(17)19/h4-12H,1,13H2,2-3H3
InChIKeyQJXYAFHAWMIXJZ-UHFFFAOYSA-N
MW388.39 g/mol
LogP5.81
Rot. Bonds5

About (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate

(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 59482827) has the molecular formula C22H19F3O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID59482827
Molecular FormulaC22H19F3O3
Molecular Weight388.39 g/mol
Exact Mass388.13
IUPAC Name(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)COc1cccc2cc3ccccc3cc12)C(F)(F)F
InChIInChI=1S/C22H19F3O3/c1-14(22(23,24)25)20(26)28-21(2,3)13-27-19-10-6-9-17-11-15-7-4-5-8-16(15)12-18(17)19/h4-12H,1,13H2,2-3H3
InChIKeyQJXYAFHAWMIXJZ-UHFFFAOYSA-N
XLogP5.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.39
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate (CID 59482827) is (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(C)COc1cccc2cc3ccccc3cc12)C(F)(F)F.
What is the InChIKey of (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is QJXYAFHAWMIXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O3/c1-14(22(23,24)25)20(26)28-21(2,3)13-27-19-10-6-9-17-11-15-7-4-5-8-16(15)12-18(17)19/h4-12H,1,13H2,2-3H3.
What are the key properties of (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate?
(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 388.39 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 59482827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).