(2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate

C22H16F5NO2 — CID 154714316

IUPAC(2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate
SMILESC=CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1cccn1Cc1ccccc1
InChIInChI=1S/C22H16F5NO2/c1-2-7-14(15-10-6-11-28(15)12-13-8-4-3-5-9-13)22(29)30-21-19(26)17(24)16(23)18(25)20(21)27/h2-6,8-11,14H,1,7,12H2/t14-/m1/s1
InChIKeyVSZZYOLFHIVZIK-CQSZACIVSA-N
MW421.37 g/mol
LogP5.50
Rot. Bonds7

About (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate

(2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate (PubChem CID 154714316) has the molecular formula C22H16F5NO2 and a molecular weight of 421.37 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate
PubChem CID154714316
Molecular FormulaC22H16F5NO2
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate
SMILESC=CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1cccn1Cc1ccccc1
InChIInChI=1S/C22H16F5NO2/c1-2-7-14(15-10-6-11-28(15)12-13-8-4-3-5-9-13)22(29)30-21-19(26)17(24)16(23)18(25)20(21)27/h2-6,8-11,14H,1,7,12H2/t14-/m1/s1
InChIKeyVSZZYOLFHIVZIK-CQSZACIVSA-N
XLogP5.50
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.50
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate (CID 154714316) is (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate is C=CC[C@@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)c1cccn1Cc1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate?
The InChIKey is VSZZYOLFHIVZIK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H16F5NO2/c1-2-7-14(15-10-6-11-28(15)12-13-8-4-3-5-9-13)22(29)30-21-19(26)17(24)16(23)18(25)20(21)27/h2-6,8-11,14H,1,7,12H2/t14-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate?
(2,3,4,5,6-pentafluorophenyl) (2R)-2-(1-benzylpyrrol-2-yl)pent-4-enoate has a molecular weight of 421.37 g/mol, XLogP of 5.50, 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)-2-(1-benzylpyrrol-2-yl)pent-4-enoate is sourced from PubChem (CID 154714316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).