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

C24H17F5O3 — CID 154714321

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate
SMILESC=C(C[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C24H17F5O3/c1-13(14-6-4-3-5-7-14)12-17(15-8-10-16(31-2)11-9-15)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h3-11,17H,1,12H2,2H3/t17-/m0/s1
InChIKeyDBCJMQBPYZEKTG-KRWDZBQOSA-N
MW448.39 g/mol
LogP6.18
Rot. Bonds7

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

(2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate (PubChem CID 154714321) has the molecular formula C24H17F5O3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate
PubChem CID154714321
Molecular FormulaC24H17F5O3
Molecular Weight448.39 g/mol
Exact Mass448.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate
SMILESC=C(C[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C24H17F5O3/c1-13(14-6-4-3-5-7-14)12-17(15-8-10-16(31-2)11-9-15)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h3-11,17H,1,12H2,2H3/t17-/m0/s1
InChIKeyDBCJMQBPYZEKTG-KRWDZBQOSA-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'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate (CID 154714321) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate is C=C(C[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate?
The InChIKey is DBCJMQBPYZEKTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H17F5O3/c1-13(14-6-4-3-5-7-14)12-17(15-8-10-16(31-2)11-9-15)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h3-11,17H,1,12H2,2H3/t17-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(4-methoxyphenyl)-4-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) (2S)-2-(4-methoxyphenyl)-4-phenylpent-4-enoate is sourced from PubChem (CID 154714321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).