3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid

C18H15F5O5 — CID 18346499

IUPAC3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H15F5O5/c1-26-11-8-9(18(24)25)4-5-10(11)27-6-2-3-7-28-17-15(22)13(20)12(19)14(21)16(17)23/h4-5,8H,2-3,6-7H2,1H3,(H,24,25)
InChIKeyHKFGZNWZXVKQIT-UHFFFAOYSA-N
MW406.30 g/mol
LogP4.33
Rot. Bonds9

About 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid

3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid (PubChem CID 18346499) has the molecular formula C18H15F5O5 and a molecular weight of 406.30 g/mol. Its IUPAC name is 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid
PubChem CID18346499
Molecular FormulaC18H15F5O5
Molecular Weight406.30 g/mol
Exact Mass406.08
IUPAC Name3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H15F5O5/c1-26-11-8-9(18(24)25)4-5-10(11)27-6-2-3-7-28-17-15(22)13(20)12(19)14(21)16(17)23/h4-5,8H,2-3,6-7H2,1H3,(H,24,25)
InChIKeyHKFGZNWZXVKQIT-UHFFFAOYSA-N
XLogP4.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid?
The IUPAC name of 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid (CID 18346499) is 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid?
The canonical SMILES for 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid is COc1cc(C(=O)O)ccc1OCCCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid?
The InChIKey is HKFGZNWZXVKQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5O5/c1-26-11-8-9(18(24)25)4-5-10(11)27-6-2-3-7-28-17-15(22)13(20)12(19)14(21)16(17)23/h4-5,8H,2-3,6-7H2,1H3,(H,24,25).
What are the key properties of 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid?
3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid has a molecular weight of 406.30 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]benzoic acid is sourced from PubChem (CID 18346499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).