(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid

C13H11FO3 — CID 107692324

IUPAC(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
SMILESCC#CCOc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H11FO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,8H2,1H3,(H,15,16)/b7-5+
InChIKeyZEKYRPVELLWZNK-FNORWQNLSA-N
MW234.23 g/mol
LogP2.33
Rot. Bonds4

About (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid

(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid (PubChem CID 107692324) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
PubChem CID107692324
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Name(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
SMILESCC#CCOc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H11FO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,8H2,1H3,(H,15,16)/b7-5+
InChIKeyZEKYRPVELLWZNK-FNORWQNLSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
(E)-3-(3-but-2-ynoxy-4-methylphenyl)prop-2-enoic acid
CID 58121338
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692273
(E)-3-[4-(4-cyanobutoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692204
3-(2-but-2-ynoxy-5-methoxyphenyl)prop-2-enoic acid
CID 76939169
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
(1E,4E)-1,5-bis[3-fluoro-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24828740
(E)-3-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107692350
(E)-3-[3-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 107692327
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid (CID 107692324) is (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid is CC#CCOc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid?
The InChIKey is ZEKYRPVELLWZNK-FNORWQNLSA-N. The full InChI is InChI=1S/C13H11FO3/c1-2-3-8-17-12-6-4-10(9-11(12)14)5-7-13(15)16/h4-7,9H,8H2,1H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid?
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 107692324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).