(2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate

C24H17F5O3 — CID 154714318

IUPAC(2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate
SMILESCOc1ccc(/C=C/C[C@@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C24H17F5O3/c1-31-16-12-10-14(11-13-16)6-5-9-17(15-7-3-2-4-8-15)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h2-8,10-13,17H,9H2,1H3/b6-5+/t17-/m1/s1
InChIKeyOYNPBWOWLYPJJM-FUTAKVPZSA-N
MW448.39 g/mol
LogP6.18
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate

(2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate (PubChem CID 154714318) has the molecular formula C24H17F5O3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate
PubChem CID154714318
Molecular FormulaC24H17F5O3
Molecular Weight448.39 g/mol
Exact Mass448.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate
SMILESCOc1ccc(/C=C/C[C@@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C24H17F5O3/c1-31-16-12-10-14(11-13-16)6-5-9-17(15-7-3-2-4-8-15)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h2-8,10-13,17H,9H2,1H3/b6-5+/t17-/m1/s1
InChIKeyOYNPBWOWLYPJJM-FUTAKVPZSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7599
Amg-837
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p-Tolyl laurate
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CID 561372
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6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate (CID 154714318) is (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate is COc1ccc(/C=C/C[C@@H](C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate?
The InChIKey is OYNPBWOWLYPJJM-FUTAKVPZSA-N. The full InChI is InChI=1S/C24H17F5O3/c1-31-16-12-10-14(11-13-16)6-5-9-17(15-7-3-2-4-8-15)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h2-8,10-13,17H,9H2,1H3/b6-5+/t17-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate?
(2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate has a molecular weight of 448.39 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (E,2R)-5-(4-methoxyphenyl)-2-phenylpent-4-enoate is sourced from PubChem (CID 154714318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).