(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid

C11H11FO3 — CID 82239068

IUPAC(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
SMILESCOCc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C11H11FO3/c1-15-7-9-4-2-8(6-10(9)12)3-5-11(13)14/h2-6H,7H2,1H3,(H,13,14)/b5-3+
InChIKeyFDKVPTOGHZJAAT-HWKANZROSA-N
MW210.20 g/mol
LogP2.07
Rot. Bonds4

About (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 82239068) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
PubChem CID82239068
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
SMILESCOCc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C11H11FO3/c1-15-7-9-4-2-8(6-10(9)12)3-5-11(13)14/h2-6H,7H2,1H3,(H,13,14)/b5-3+
InChIKeyFDKVPTOGHZJAAT-HWKANZROSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 52.07
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

(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974637
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
3-[3-fluoro-4-[(2-fluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908431
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
3-[3-fluoro-4-(2-hydroxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 54974643
(E)-3-[3-fluoro-4-[[methyl(2-methylsulfanylethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 112663960
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-3-fluorophenyl]prop-2-enoic acid
CID 76987289

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid (CID 82239068) is (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid is COCc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is FDKVPTOGHZJAAT-HWKANZROSA-N. The full InChI is InChI=1S/C11H11FO3/c1-15-7-9-4-2-8(6-10(9)12)3-5-11(13)14/h2-6H,7H2,1H3,(H,13,14)/b5-3+.
What are the key properties of (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 210.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 82239068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).