(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid

C13H15FO3 — CID 107692302

IUPAC(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
SMILESCCC(C)Oc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H15FO3/c1-3-9(2)17-12-6-4-10(8-11(12)14)5-7-13(15)16/h4-9H,3H2,1-2H3,(H,15,16)/b7-5+
InChIKeyGWFSZBDXVDNTJX-FNORWQNLSA-N
MW238.26 g/mol
LogP3.10
Rot. Bonds5

About (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid

(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid (PubChem CID 107692302) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
PubChem CID107692302
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
SMILESCCC(C)Oc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C13H15FO3/c1-3-9(2)17-12-6-4-10(8-11(12)14)5-7-13(15)16/h4-9H,3H2,1-2H3,(H,15,16)/b7-5+
InChIKeyGWFSZBDXVDNTJX-FNORWQNLSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.10
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-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[4-pentan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 107890438
3-[3,5-di(butan-2-yloxy)phenyl]prop-2-enoic acid
CID 54312712
(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692273
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
(E)-3-(2-butan-2-yloxy-5-methoxyphenyl)prop-2-enoic acid
CID 43267855
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid
CID 107692338

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid (CID 107692302) is (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid is CCC(C)Oc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid?
The InChIKey is GWFSZBDXVDNTJX-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15FO3/c1-3-9(2)17-12-6-4-10(8-11(12)14)5-7-13(15)16/h4-9H,3H2,1-2H3,(H,15,16)/b7-5+.
What are the key properties of (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid?
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 107692302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).