(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid

C15H17FO3 — CID 114157756

IUPAC(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COCCC2CC2)c(F)c1
InChIInChI=1S/C15H17FO3/c16-14-9-12(4-6-15(17)18)3-5-13(14)10-19-8-7-11-1-2-11/h3-6,9,11H,1-2,7-8,10H2,(H,17,18)/b6-4+
InChIKeyJYIXIYOPURHCSB-GQCTYLIASA-N
MW264.30 g/mol
LogP3.24
Rot. Bonds7

About (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid (PubChem CID 114157756) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
PubChem CID114157756
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(COCCC2CC2)c(F)c1
InChIInChI=1S/C15H17FO3/c16-14-9-12(4-6-15(17)18)3-5-13(14)10-19-8-7-11-1-2-11/h3-6,9,11H,1-2,7-8,10H2,(H,17,18)/b6-4+
InChIKeyJYIXIYOPURHCSB-GQCTYLIASA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
(E)-3-[5-(2-cyclopropylethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 106203860
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
(E)-3-[4-[2-(2-cyclopropylethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 106203861
3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
CID 106199330
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
2-(2-cyclopropylethoxymethyl)-5-fluorobenzoic acid
CID 106206460
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
3-[4-(cyclohexylsulfanylmethyl)-3-fluorophenyl]prop-2-enoic acid
CID 76996103

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid (CID 114157756) is (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(COCCC2CC2)c(F)c1.
What is the InChIKey of (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is JYIXIYOPURHCSB-GQCTYLIASA-N. The full InChI is InChI=1S/C15H17FO3/c16-14-9-12(4-6-15(17)18)3-5-13(14)10-19-8-7-11-1-2-11/h3-6,9,11H,1-2,7-8,10H2,(H,17,18)/b6-4+.
What are the key properties of (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 264.30 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 114157756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).