methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate

C22H16F6O2 — CID 102104833

IUPACmethyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1c2ccccc2cc2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H16F6O2/c1-30-19(29)20(21(23,24)25,22(26,27)28)12-6-11-18-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)18/h2-11,13H,12H2,1H3/b11-6+
InChIKeyMYKOIQNJODXFEC-IZZDOVSWSA-N
MW426.36 g/mol
LogP6.68
Rot. Bonds4

About methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate

methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate (PubChem CID 102104833) has the molecular formula C22H16F6O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate
PubChem CID102104833
Molecular FormulaC22H16F6O2
Molecular Weight426.36 g/mol
Exact Mass426.11
IUPAC Namemethyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1c2ccccc2cc2ccccc12)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H16F6O2/c1-30-19(29)20(21(23,24)25,22(26,27)28)12-6-11-18-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)18/h2-11,13H,12H2,1H3/b11-6+
InChIKeyMYKOIQNJODXFEC-IZZDOVSWSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-anthracen-9-ylbut-3-enamide
CID 170798903
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CID 169458206
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CID 173045692
3-anthracen-9-ylprop-2-en-1-amine
CID 169464466
9-(3-bromoprop-1-enyl)anthracene
CID 169476418
9-(4-bromobut-1-enyl)anthracene
CID 170498426
(3E,5E)-6-anthracen-9-ylhexa-3,5-dien-2-one
CID 15507546
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
methyl (2S)-2-(1,3-difluorophenanthren-2-yl)-2-fluoropropanoate
CID 86338354
(E)-1,3-di(anthracen-9-yl)prop-2-en-1-one
CID 10201508
9-[(E)-3-naphthalen-1-ylprop-1-enyl]anthracene
CID 10569477
methyl (E)-2-(4-methoxyanilino)-5-phenyl-2-(trifluoromethyl)pent-4-enoate
CID 11639482

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate (CID 102104833) is methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate is COC(=O)C(C/C=C/c1c2ccccc2cc2ccccc12)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate?
The InChIKey is MYKOIQNJODXFEC-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H16F6O2/c1-30-19(29)20(21(23,24)25,22(26,27)28)12-6-11-18-16-9-4-2-7-14(16)13-15-8-3-5-10-17(15)18/h2-11,13H,12H2,1H3/b11-6+.
What are the key properties of methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate?
methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate has a molecular weight of 426.36 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-anthracen-9-yl-2,2-bis(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102104833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).