(E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid

C13H15FO3 — CID 124514676

IUPAC(E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid
SMILESCOc1c(F)cccc1C(C)(C)/C=C/C(=O)O
InChIInChI=1S/C13H15FO3/c1-13(2,8-7-11(15)16)9-5-4-6-10(14)12(9)17-3/h4-8H,1-3H3,(H,15,16)/b8-7+
InChIKeyYVIVECVYQNVUJI-BQYQJAHWSA-N
MW238.26 g/mol
LogP2.75
Rot. Bonds4

About (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid

(E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid (PubChem CID 124514676) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid
PubChem CID124514676
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid
SMILESCOc1c(F)cccc1C(C)(C)/C=C/C(=O)O
InChIInChI=1S/C13H15FO3/c1-13(2,8-7-11(15)16)9-5-4-6-10(14)12(9)17-3/h4-8H,1-3H3,(H,15,16)/b8-7+
InChIKeyYVIVECVYQNVUJI-BQYQJAHWSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.75
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

4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid
CID 71418000
2-(3-fluoro-2-methoxyphenyl)propan-2-ol;hydrobromide
CID 84711385
bis(3-fluoro-2-methoxyphenyl)methanone
CID 174934550
2,2-difluoro-2-(3-fluoro-2-methoxyphenyl)ethanol
CID 105426357
3-chloro-1-(3-fluoro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 146008428
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 69108587
(E)-3-[3-fluoro-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 112614242
1-(3-fluoro-2-methoxyphenyl)butan-1-one
CID 66969417
2-amino-1-(3-fluoro-2-methoxyphenyl)propan-1-one
CID 82399071
2-[3-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704413
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid (CID 124514676) is (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid is COc1c(F)cccc1C(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid?
The InChIKey is YVIVECVYQNVUJI-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(2,8-7-11(15)16)9-5-4-6-10(14)12(9)17-3/h4-8H,1-3H3,(H,15,16)/b8-7+.
What are the key properties of (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid?
(E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-fluoro-2-methoxyphenyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 124514676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).