4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid

C16H10F4O3 — CID 895212

IUPAC4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid
SMILESC/C=C/c1c(F)c(F)c(Oc2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C16H10F4O3/c1-2-3-10-11(17)13(19)15(14(20)12(10)18)23-9-6-4-8(5-7-9)16(21)22/h2-7H,1H3,(H,21,22)/b3-2+
InChIKeyJPLMUUCPIHXJTA-NSCUHMNNSA-N
MW326.25 g/mol
LogP4.77
Rot. Bonds4

About 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid

4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid (PubChem CID 895212) has the molecular formula C16H10F4O3 and a molecular weight of 326.25 g/mol. Its IUPAC name is 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid
PubChem CID895212
Molecular FormulaC16H10F4O3
Molecular Weight326.25 g/mol
Exact Mass326.06
IUPAC Name4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid
SMILESC/C=C/c1c(F)c(F)c(Oc2ccc(C(=O)O)cc2)c(F)c1F
InChIInChI=1S/C16H10F4O3/c1-2-3-10-11(17)13(19)15(14(20)12(10)18)23-9-6-4-8(5-7-9)16(21)22/h2-7H,1H3,(H,21,22)/b3-2+
InChIKeyJPLMUUCPIHXJTA-NSCUHMNNSA-N
XLogP4.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid?
The IUPAC name of 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid (CID 895212) is 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid is C/C=C/c1c(F)c(F)c(Oc2ccc(C(=O)O)cc2)c(F)c1F.
What is the InChIKey of 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid?
The InChIKey is JPLMUUCPIHXJTA-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H10F4O3/c1-2-3-10-11(17)13(19)15(14(20)12(10)18)23-9-6-4-8(5-7-9)16(21)22/h2-7H,1H3,(H,21,22)/b3-2+.
What are the key properties of 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid?
4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid has a molecular weight of 326.25 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,5,6-tetrafluoro-4-[(E)-prop-1-enyl]phenoxy]benzoic acid is sourced from PubChem (CID 895212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).