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

C27H25F3O4 — CID 58008126

IUPAC(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCCc1ccccc1
InChIInChI=1S/C27H25F3O4/c28-27(29,30)34-24-14-10-21(11-15-24)22-12-16-25(23(19-22)13-17-26(31)32)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-17,19H,2,5-6,9,18H2,(H,31,32)/b17-13+
InChIKeyVRWGWUIKYIRIHG-GHRIWEEISA-N
MW470.49 g/mol
LogP7.14
Rot. Bonds11

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

(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 58008126) has the molecular formula C27H25F3O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID58008126
Molecular FormulaC27H25F3O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCCc1ccccc1
InChIInChI=1S/C27H25F3O4/c28-27(29,30)34-24-14-10-21(11-15-24)22-12-16-25(23(19-22)13-17-26(31)32)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-17,19H,2,5-6,9,18H2,(H,31,32)/b17-13+
InChIKeyVRWGWUIKYIRIHG-GHRIWEEISA-N
XLogP7.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 57.14
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-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007659
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-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 58008126) is (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCCCCCc1ccccc1.
What is the InChIKey of (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is VRWGWUIKYIRIHG-GHRIWEEISA-N. The full InChI is InChI=1S/C27H25F3O4/c28-27(29,30)34-24-14-10-21(11-15-24)22-12-16-25(23(19-22)13-17-26(31)32)33-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-17,19H,2,5-6,9,18H2,(H,31,32)/b17-13+.
What are the key properties of (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 470.49 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(5-phenylpentoxy)-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58008126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).