[1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate

C30H14F12O8 — CID 118017195

IUPAC[1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)Oc1cc(OC(=O)C(=C)C(F)(F)F)c2ccc3c(OC(=O)C(=C)C(F)(F)F)cc(OC(=O)C(=C)C(F)(F)F)cc3c2c1)C(F)(F)F
InChIInChI=1S/C30H14F12O8/c1-11(27(31,32)33)23(43)47-15-7-19-17(21(9-15)49-25(45)13(3)29(37,38)39)5-6-18-20(19)8-16(48-24(44)12(2)28(34,35)36)10-22(18)50-26(46)14(4)30(40,41)42/h5-10H,1-4H2
InChIKeyYOXPTFMWSRWGEO-UHFFFAOYSA-N
MW730.41 g/mol
LogP8.09
Rot. Bonds8

About [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate

[1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 118017195) has the molecular formula C30H14F12O8 and a molecular weight of 730.41 g/mol. Its IUPAC name is [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID118017195
Molecular FormulaC30H14F12O8
Molecular Weight730.41 g/mol
Exact Mass730.05
IUPAC Name[1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)Oc1cc(OC(=O)C(=C)C(F)(F)F)c2ccc3c(OC(=O)C(=C)C(F)(F)F)cc(OC(=O)C(=C)C(F)(F)F)cc3c2c1)C(F)(F)F
InChIInChI=1S/C30H14F12O8/c1-11(27(31,32)33)23(43)47-15-7-19-17(21(9-15)49-25(45)13(3)29(37,38)39)5-6-18-20(19)8-16(48-24(44)12(2)28(34,35)36)10-22(18)50-26(46)14(4)30(40,41)42/h5-10H,1-4H2
InChIKeyYOXPTFMWSRWGEO-UHFFFAOYSA-N
XLogP8.09
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.41
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
(2-fluorophenyl) 2-(trifluoromethyl)prop-2-enoate
CID 91452013
[9,9-dimethyl-7-(2-methylprop-2-enoyloxy)fluoren-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 67472329
[4-[4-methoxy-3-[2-(trifluoromethyl)prop-2-enoyloxy]phenoxy]carbonylphenyl] 4-(hydroxymethyl)benzoate
CID 58307824
(3,5-ditert-butylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 134438565
(1-anthracen-1-yloxy-2-methylpropan-2-yl) 2-(trifluoromethyl)prop-2-enoate
CID 59482827
triphenylsilyl 2-(trifluoromethyl)prop-2-enoate
CID 163794375
[6,8-di(prop-2-enoyloxy)naphthalen-2-yl] prop-2-enoate
CID 163762483
2,6-dimethyl-4-(2-methylprop-2-enoyloxy)benzenediazonium;2,2,2-trifluoroacetate
CID 135081810
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257

Frequently Asked Questions

What is the IUPAC name of [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate (CID 118017195) is [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)Oc1cc(OC(=O)C(=C)C(F)(F)F)c2ccc3c(OC(=O)C(=C)C(F)(F)F)cc(OC(=O)C(=C)C(F)(F)F)cc3c2c1)C(F)(F)F.
What is the InChIKey of [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is YOXPTFMWSRWGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F12O8/c1-11(27(31,32)33)23(43)47-15-7-19-17(21(9-15)49-25(45)13(3)29(37,38)39)5-6-18-20(19)8-16(48-24(44)12(2)28(34,35)36)10-22(18)50-26(46)14(4)30(40,41)42/h5-10H,1-4H2.
What are the key properties of [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate?
[1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 730.41 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6,8-tris[2-(trifluoromethyl)prop-2-enoyloxy]phenanthren-3-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 118017195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).