(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid

C21H21F3O4 — CID 89401279

IUPAC(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(F)(F)Oc2ccc(OCCCCCF)cc2)cc1
InChIInChI=1S/C21H21F3O4/c22-14-2-1-3-15-27-18-9-11-19(12-10-18)28-21(23,24)17-7-4-16(5-8-17)6-13-20(25)26/h4-13H,1-3,14-15H2,(H,25,26)/b13-6+
InChIKeyPEOXFVGWGHACAF-AWNIVKPZSA-N
MW394.39 g/mol
LogP5.43
Rot. Bonds11

About (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 89401279) has the molecular formula C21H21F3O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID89401279
Molecular FormulaC21H21F3O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(F)(F)Oc2ccc(OCCCCCF)cc2)cc1
InChIInChI=1S/C21H21F3O4/c22-14-2-1-3-15-27-18-9-11-19(12-10-18)28-21(23,24)17-7-4-16(5-8-17)6-13-20(25)26/h4-13H,1-3,14-15H2,(H,25,26)/b13-6+
InChIKeyPEOXFVGWGHACAF-AWNIVKPZSA-N
XLogP5.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400906
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
CID 89401131
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400808
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087
6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
CID 89400863
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
4-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401170
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 89401279) is (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(F)(F)Oc2ccc(OCCCCCF)cc2)cc1.
What is the InChIKey of (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is PEOXFVGWGHACAF-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H21F3O4/c22-14-2-1-3-15-27-18-9-11-19(12-10-18)28-21(23,24)17-7-4-16(5-8-17)6-13-20(25)26/h4-13H,1-3,14-15H2,(H,25,26)/b13-6+.
What are the key properties of (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 394.39 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89401279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).