5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol

C17H13F5O2 — CID 74380181

IUPAC5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol
SMILESCCCc1c(O)cc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C17H13F5O2/c1-2-3-9-11(23)6-8(7-12(9)24)4-5-10-13(18)15(20)17(22)16(21)14(10)19/h4-7,23-24H,2-3H2,1H3
InChIKeyOMWQVOTXENZRIH-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.92
Rot. Bonds4

About 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol

5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol (PubChem CID 74380181) has the molecular formula C17H13F5O2 and a molecular weight of 344.28 g/mol. Its IUPAC name is 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol.

Molecular Properties

Compound Name5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol
PubChem CID74380181
Molecular FormulaC17H13F5O2
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol
SMILESCCCc1c(O)cc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1O
InChIInChI=1S/C17H13F5O2/c1-2-3-9-11(23)6-8(7-12(9)24)4-5-10-13(18)15(20)17(22)16(21)14(10)19/h4-7,23-24H,2-3H2,1H3
InChIKeyOMWQVOTXENZRIH-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.92
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol?
The IUPAC name of 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol (CID 74380181) is 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol.
What is the SMILES notation for 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol?
The canonical SMILES for 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol is CCCc1c(O)cc(C=Cc2c(F)c(F)c(F)c(F)c2F)cc1O.
What is the InChIKey of 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol?
The InChIKey is OMWQVOTXENZRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O2/c1-2-3-9-11(23)6-8(7-12(9)24)4-5-10-13(18)15(20)17(22)16(21)14(10)19/h4-7,23-24H,2-3H2,1H3.
What are the key properties of 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol?
5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol has a molecular weight of 344.28 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-2-propylbenzene-1,3-diol is sourced from PubChem (CID 74380181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).