(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid

C17H15FO3 — CID 106531653

IUPAC(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESCCc1cccc(Oc2cc(F)cc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C17H15FO3/c1-2-12-4-3-5-15(9-12)21-16-10-13(6-7-17(19)20)8-14(18)11-16/h3-11H,2H2,1H3,(H,19,20)/b7-6+
InChIKeyORWKEMMFXBQPGC-VOTSOKGWSA-N
MW286.30 g/mol
LogP4.28
Rot. Bonds5

About (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 106531653) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID106531653
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESCCc1cccc(Oc2cc(F)cc(/C=C/C(=O)O)c2)c1
InChIInChI=1S/C17H15FO3/c1-2-12-4-3-5-15(9-12)21-16-10-13(6-7-17(19)20)8-14(18)11-16/h3-11H,2H2,1H3,(H,19,20)/b7-6+
InChIKeyORWKEMMFXBQPGC-VOTSOKGWSA-N
XLogP4.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 54.28
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

3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
(E)-3-[4-chloro-2-(3-ethylphenoxy)phenyl]prop-2-enoic acid
CID 114858813
1-[3-(3-ethylphenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106531179
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-[3-(2-bromo-5-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 106531721
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
(2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoic acid
CID 22003641
3-ethyl-5-phenoxybenzaldehyde
CID 141489736
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
4-(3-ethylphenyl)but-3-en-2-one
CID 174630959

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid (CID 106531653) is (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid is CCc1cccc(Oc2cc(F)cc(/C=C/C(=O)O)c2)c1.
What is the InChIKey of (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is ORWKEMMFXBQPGC-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15FO3/c1-2-12-4-3-5-15(9-12)21-16-10-13(6-7-17(19)20)8-14(18)11-16/h3-11H,2H2,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 286.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-ethylphenoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 106531653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).