[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate

C18H13F5O2 — CID 101254577

IUPAC[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESC/C(=C\[C@@H](C)OC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C18H13F5O2/c1-9(11-6-4-3-5-7-11)8-10(2)25-18(24)12-13(19)15(21)17(23)16(22)14(12)20/h3-8,10H,1-2H3/b9-8+/t10-/m1/s1
InChIKeyKGVRCUCZDYMHDM-AAXQSMANSA-N
MW356.29 g/mol
LogP5.03
Rot. Bonds4

About [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate

[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate (PubChem CID 101254577) has the molecular formula C18H13F5O2 and a molecular weight of 356.29 g/mol. Its IUPAC name is [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
PubChem CID101254577
Molecular FormulaC18H13F5O2
Molecular Weight356.29 g/mol
Exact Mass356.08
IUPAC Name[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
SMILESC/C(=C\[C@@H](C)OC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C18H13F5O2/c1-9(11-6-4-3-5-7-11)8-10(2)25-18(24)12-13(19)15(21)17(23)16(22)14(12)20/h3-8,10H,1-2H3/b9-8+/t10-/m1/s1
InChIKeyKGVRCUCZDYMHDM-AAXQSMANSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.29
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-methylhex-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate
CID 134889367
[(E)-4-ethenoxypent-2-en-2-yl]benzene
CID 134840505
4-phenyl-2-propan-2-ylpent-3-enoic acid
CID 54028132
[(E,2R)-5-methyl-4-phenylhex-3-en-2-yl] acetate
CID 11481678
[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
CID 71619878
4-phenylpent-3-en-2-one
CID 594380
4-methylhex-2-en-2-ylbenzene
CID 76543432
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
ethane;4-phenylpent-3-en-2-one
CID 123324566
[(2R)-1-oxo-1-phenylpropan-2-yl] anthracene-9-carboxylate
CID 2568505
[(2S,3E,5E)-7-oxohepta-3,5-dien-2-yl] benzoate
CID 10657084
1,1,1-trifluoro-4-phenylpent-3-en-2-ol
CID 54050164

Frequently Asked Questions

What is the IUPAC name of [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate (CID 101254577) is [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate is C/C(=C\[C@@H](C)OC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is KGVRCUCZDYMHDM-AAXQSMANSA-N. The full InChI is InChI=1S/C18H13F5O2/c1-9(11-6-4-3-5-7-11)8-10(2)25-18(24)12-13(19)15(21)17(23)16(22)14(12)20/h3-8,10H,1-2H3/b9-8+/t10-/m1/s1.
What are the key properties of [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate?
[(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 356.29 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-4-phenylpent-3-en-2-yl] 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 101254577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).