(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid

C13H15FO3 — CID 174954206

IUPAC(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid
SMILESC/C=C(/CCc1cccc(OC)c1F)C(=O)O
InChIInChI=1S/C13H15FO3/c1-3-9(13(15)16)7-8-10-5-4-6-11(17-2)12(10)14/h3-6H,7-8H2,1-2H3,(H,15,16)/b9-3-
InChIKeyGCQUGKXRWKDHPK-OQFOIZHKSA-N
MW238.26 g/mol
LogP2.80
Rot. Bonds5

About (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid

(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid (PubChem CID 174954206) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid
PubChem CID174954206
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid
SMILESC/C=C(/CCc1cccc(OC)c1F)C(=O)O
InChIInChI=1S/C13H15FO3/c1-3-9(13(15)16)7-8-10-5-4-6-11(17-2)12(10)14/h3-6H,7-8H2,1-2H3,(H,15,16)/b9-3-
InChIKeyGCQUGKXRWKDHPK-OQFOIZHKSA-N
XLogP2.80
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 ≤ 52.80
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

6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
2-(2-fluoro-3-methoxyphenyl)but-2-enoic acid
CID 174955352
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
6-(2-fluoro-3-methoxyphenyl)hexan-3-ol
CID 104795145
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate
CID 58078424
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid?
The IUPAC name of (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid (CID 174954206) is (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid.
What is the SMILES notation for (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid?
The canonical SMILES for (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid is C/C=C(/CCc1cccc(OC)c1F)C(=O)O.
What is the InChIKey of (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid?
The InChIKey is GCQUGKXRWKDHPK-OQFOIZHKSA-N. The full InChI is InChI=1S/C13H15FO3/c1-3-9(13(15)16)7-8-10-5-4-6-11(17-2)12(10)14/h3-6H,7-8H2,1-2H3,(H,15,16)/b9-3-.
What are the key properties of (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid?
(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid is sourced from PubChem (CID 174954206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).