(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid

C21H19F5O3 — CID 89400808

IUPAC(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)(F)c2ccc(CCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F5O3/c22-20(23,24)14-2-1-3-15-4-9-17(10-5-15)21(25,26)29-18-11-6-16(7-12-18)8-13-19(27)28/h4-13H,1-3,14H2,(H,27,28)/b13-8+
InChIKeyWESIIJSIVHCPJC-MDWZMJQESA-N
MW414.37 g/mol
LogP6.19
Rot. Bonds9

About (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid

(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 89400808) has the molecular formula C21H19F5O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID89400808
Molecular FormulaC21H19F5O3
Molecular Weight414.37 g/mol
Exact Mass414.13
IUPAC Name(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)(F)c2ccc(CCCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H19F5O3/c22-20(23,24)14-2-1-3-15-4-9-17(10-5-15)21(25,26)29-18-11-6-16(7-12-18)8-13-19(27)28/h4-13H,1-3,14H2,(H,27,28)/b13-8+
InChIKeyWESIIJSIVHCPJC-MDWZMJQESA-N
XLogP6.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
4-[(E)-3-[4-[difluoro-[4-(6,6,6-trifluorohexyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxybutyl 3,5-diaminobenzoate
CID 89401456
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
(E)-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400906
(E)-3-[4-[difluoro-[4-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89401279
(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
CID 89401131
3-[(E)-3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)phenyl]methoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89401034
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
6-[(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentoxy)phenyl]methoxy]phenyl]prop-2-enoyl]oxyhexyl 3,5-diaminobenzoate
CID 89400863
3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123136504

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid (CID 89400808) is (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(F)(F)c2ccc(CCCCC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is WESIIJSIVHCPJC-MDWZMJQESA-N. The full InChI is InChI=1S/C21H19F5O3/c22-20(23,24)14-2-1-3-15-4-9-17(10-5-15)21(25,26)29-18-11-6-16(7-12-18)8-13-19(27)28/h4-13H,1-3,14H2,(H,27,28)/b13-8+.
What are the key properties of (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 414.37 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89400808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).