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

C24H17F5O3 — CID 132608841

IUPAC(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
SMILESC=C[C@H](c1ccccc1)[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1
InChIInChI=1S/C24H17F5O3/c1-3-16(13-7-5-4-6-8-13)17(14-9-11-15(31-2)12-10-14)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h3-12,16-17H,1H2,2H3/t16-,17+/m1/s1
InChIKeyHCTUOGFJSIZZDD-SJORKVTESA-N
MW448.39 g/mol
LogP6.05
Rot. Bonds7

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

(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate (PubChem CID 132608841) has the molecular formula C24H17F5O3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
PubChem CID132608841
Molecular FormulaC24H17F5O3
Molecular Weight448.39 g/mol
Exact Mass448.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate
SMILESC=C[C@H](c1ccccc1)[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1
InChIInChI=1S/C24H17F5O3/c1-3-16(13-7-5-4-6-8-13)17(14-9-11-15(31-2)12-10-14)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h3-12,16-17H,1H2,2H3/t16-,17+/m1/s1
InChIKeyHCTUOGFJSIZZDD-SJORKVTESA-N
XLogP6.05
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 ≤ 56.05
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3S)-2-(4-methoxyphenyl)-3-(1,3-thiazol-5-yl)pent-4-enoate
CID 139124869
(1R,2S)-2-(4-methoxyphenyl)-1-phenylbut-3-en-1-ol
CID 134903492
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
(2S)-1-(4-methoxyphenyl)-2-[(1S)-1-phenylprop-2-enyl]butane-1,3-dione
CID 122378401
4,5-bis(4-methoxyphenyl)-2-methylidene-5-oxo-3-phenylpentanoic acid
CID 101477479
1-methoxy-4-[(1R)-1-phenylprop-2-enyl]benzene
CID 102287060
methyl 3-methoxy-3-(4-methoxyphenyl)-2-phenylpropanoate
CID 134922175
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
(2S,3R)-3-cyclopropyl-2-(4-methoxyphenyl)pent-4-enoic acid
CID 101184774
2,3,4,5,6-pentafluoro-N-[(R)-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 2190610
methyl (3R,4S)-4-(4-methoxybenzoyl)-2-methylidene-3-phenylhex-5-enoate
CID 71712413
(S)-N-[(1S,2S)-1-(4-methoxyphenyl)-2-phenylbut-3-enyl]-2-methylpropane-2-sulfinamide
CID 134941098

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate (CID 132608841) is (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate is C=C[C@H](c1ccccc1)[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(OC)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate?
The InChIKey is HCTUOGFJSIZZDD-SJORKVTESA-N. The full InChI is InChI=1S/C24H17F5O3/c1-3-16(13-7-5-4-6-8-13)17(14-9-11-15(31-2)12-10-14)24(30)32-23-21(28)19(26)18(25)20(27)22(23)29/h3-12,16-17H,1H2,2H3/t16-,17+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate?
(2,3,4,5,6-pentafluorophenyl) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate has a molecular weight of 448.39 g/mol, XLogP of 6.05, 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) (2R,3S)-2-(4-methoxyphenyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 132608841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).