(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid

C13H15FO4 — CID 94233123

IUPAC(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
SMILESCOCCOCc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C13H15FO4/c1-17-6-7-18-9-11-2-4-12(14)8-10(11)3-5-13(15)16/h2-5,8H,6-7,9H2,1H3,(H,15,16)/b5-3+
InChIKeyKANRIALQFLHHFO-HWKANZROSA-N
MW254.26 g/mol
LogP2.09
Rot. Bonds7

About (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid

(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 94233123) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
PubChem CID94233123
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
SMILESCOCCOCc1ccc(F)cc1/C=C/C(=O)O
InChIInChI=1S/C13H15FO4/c1-17-6-7-18-9-11-2-4-12(14)8-10(11)3-5-13(15)16/h2-5,8H,6-7,9H2,1H3,(H,15,16)/b5-3+
InChIKeyKANRIALQFLHHFO-HWKANZROSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[5-fluoro-2-(4,4,4-trifluorobutoxymethyl)phenyl]prop-2-enoic acid
CID 82782588
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
3-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 77065328
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 103489623
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
(E)-3-[5-fluoro-2-(pentan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 102983295
2,4-difluoro-1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 58214144
3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 76911951
2-[4-fluoro-2-(3-methoxy-3-oxoprop-1-enyl)phenyl]acetic acid
CID 169479353
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid (CID 94233123) is (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid is COCCOCc1ccc(F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is KANRIALQFLHHFO-HWKANZROSA-N. The full InChI is InChI=1S/C13H15FO4/c1-17-6-7-18-9-11-2-4-12(14)8-10(11)3-5-13(15)16/h2-5,8H,6-7,9H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).