(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

C26H23F3O4 — CID 58007659

IUPAC(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C26H23F3O4/c27-26(28,29)33-23-13-9-20(10-14-23)21-11-15-24(22(18-21)12-16-25(30)31)32-17-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-16,18H,4-5,8,17H2,(H,30,31)/b16-12+
InChIKeyMHAVCXAWVIYTSU-FOWTUZBSSA-N
MW456.46 g/mol
LogP6.75
Rot. Bonds10

About (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 58007659) has the molecular formula C26H23F3O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID58007659
Molecular FormulaC26H23F3O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1
InChIInChI=1S/C26H23F3O4/c27-26(28,29)33-23-13-9-20(10-14-23)21-11-15-24(22(18-21)12-16-25(30)31)32-17-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-16,18H,4-5,8,17H2,(H,30,31)/b16-12+
InChIKeyMHAVCXAWVIYTSU-FOWTUZBSSA-N
XLogP6.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.75
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-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008126
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
N-butyl-2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58008304
methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58007671
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 58007958
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
3-[5-chloro-2-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22680952
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 58007659) is (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCc1ccccc1.
What is the InChIKey of (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is MHAVCXAWVIYTSU-FOWTUZBSSA-N. The full InChI is InChI=1S/C26H23F3O4/c27-26(28,29)33-23-13-9-20(10-14-23)21-11-15-24(22(18-21)12-16-25(30)31)32-17-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-16,18H,4-5,8,17H2,(H,30,31)/b16-12+.
What are the key properties of (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 456.46 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58007659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).