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

C18H13F5O3 — CID 89400714

IUPAC(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)(F)c2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F5O3/c19-17(20,21)11-13-1-6-14(7-2-13)18(22,23)26-15-8-3-12(4-9-15)5-10-16(24)25/h1-10H,11H2,(H,24,25)/b10-5+
InChIKeyMWZHIJKPMFSDQY-BJMVGYQFSA-N
MW372.29 g/mol
LogP5.02
Rot. Bonds6

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

(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid (PubChem CID 89400714) has the molecular formula C18H13F5O3 and a molecular weight of 372.29 g/mol. Its IUPAC name is (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
PubChem CID89400714
Molecular FormulaC18H13F5O3
Molecular Weight372.29 g/mol
Exact Mass372.08
IUPAC Name(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(F)(F)c2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F5O3/c19-17(20,21)11-13-1-6-14(7-2-13)18(22,23)26-15-8-3-12(4-9-15)5-10-16(24)25/h1-10H,11H2,(H,24,25)/b10-5+
InChIKeyMWZHIJKPMFSDQY-BJMVGYQFSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[difluoro-[4-(5,5,5-trifluoropentyl)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 89400808
(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-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-3-[4-[[4-(4-cyanobutoxy)phenoxy]-difluoromethyl]phenyl]prop-2-enoic acid
CID 89401131
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
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-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
(E)-3-[4-(2,4,4-trimethylpentan-2-yloxy)phenyl]prop-2-enoic acid
CID 144989112
3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123560850

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid (CID 89400714) is (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(F)(F)c2ccc(CC(F)(F)F)cc2)cc1.
What is the InChIKey of (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
The InChIKey is MWZHIJKPMFSDQY-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H13F5O3/c19-17(20,21)11-13-1-6-14(7-2-13)18(22,23)26-15-8-3-12(4-9-15)5-10-16(24)25/h1-10H,11H2,(H,24,25)/b10-5+.
What are the key properties of (E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid?
(E)-3-[4-[difluoro-[4-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid has a molecular weight of 372.29 g/mol, XLogP of 5.02, 6 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-(2,2,2-trifluoroethyl)phenyl]methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89400714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).