(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid

C15H17F3O3 — CID 107890438

IUPAC(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCC(C)Oc1ccc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-3-4-10(2)21-13-7-5-11(6-8-14(19)20)9-12(13)15(16,17)18/h5-10H,3-4H2,1-2H3,(H,19,20)/b8-6+
InChIKeyXHSDXLVTPBSKPD-SOFGYWHQSA-N
MW302.29 g/mol
LogP4.37
Rot. Bonds6

About (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 107890438) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID107890438
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCCCC(C)Oc1ccc(/C=C/C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-3-4-10(2)21-13-7-5-11(6-8-14(19)20)9-12(13)15(16,17)18/h5-10H,3-4H2,1-2H3,(H,19,20)/b8-6+
InChIKeyXHSDXLVTPBSKPD-SOFGYWHQSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.37
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-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990592
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990586
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
(E)-3-(2-pentan-2-yloxynaphthalen-1-yl)prop-2-enoic acid
CID 107890419
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
3-[3,4,5-tri(hexan-2-yloxy)phenyl]prop-2-enoic acid
CID 54188307
(E)-3-[3-ethyl-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999094
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
(E)-3-[4-ethyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170999097
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 107890438) is (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid is CCCC(C)Oc1ccc(/C=C/C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is XHSDXLVTPBSKPD-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-3-4-10(2)21-13-7-5-11(6-8-14(19)20)9-12(13)15(16,17)18/h5-10H,3-4H2,1-2H3,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 302.29 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107890438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).