(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid

C21H19F2NO4 — CID 89401131

IUPAC(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
SMILESN#CCCCCOc1ccc(OC(F)(F)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C21H19F2NO4/c22-21(23,17-7-4-16(5-8-17)6-13-20(25)26)28-19-11-9-18(10-12-19)27-15-3-1-2-14-24/h4-13H,1-3,15H2,(H,25,26)/b13-6+
InChIKeyWFMBSDGQSYWVKT-AWNIVKPZSA-N
MW387.38 g/mol
LogP4.99
Rot. Bonds10

About (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid (PubChem CID 89401131) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
PubChem CID89401131
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
SMILESN#CCCCCOc1ccc(OC(F)(F)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C21H19F2NO4/c22-21(23,17-7-4-16(5-8-17)6-13-20(25)26)28-19-11-9-18(10-12-19)27-15-3-1-2-14-24/h4-13H,1-3,15H2,(H,25,26)/b13-6+
InChIKeyWFMBSDGQSYWVKT-AWNIVKPZSA-N
XLogP4.99
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-fluoropentoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89401279
(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
3,5-diamino-2-[2-[3-[4-[[4-(6-cyanohexoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]ethyl]benzoic acid
CID 123844393
3-[(E)-3-[4-[[4-(3-cyanopropoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyl]oxypropyl 3,5-diaminobenzoate
CID 89400860
6-[(E)-3-[4-[[4-(3-cyanopropoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoyl]oxyhexyl 3,5-dinitrobenzoate
CID 89401460
3,5-diamino-4-[2-[3-[4-[[4-(5-cyanopentoxy)phenyl]-difluoromethoxy]phenyl]prop-2-enoyloxy]butyl]benzoic acid
CID 123987630
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400714
(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400808
(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid (CID 89401131) is (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid is N#CCCCCOc1ccc(OC(F)(F)c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid?
The InChIKey is WFMBSDGQSYWVKT-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H19F2NO4/c22-21(23,17-7-4-16(5-8-17)6-13-20(25)26)28-19-11-9-18(10-12-19)27-15-3-1-2-14-24/h4-13H,1-3,15H2,(H,25,26)/b13-6+.
What are the key properties of (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid has a molecular weight of 387.38 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89401131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).