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

C14H17FO3 — CID 54974637

IUPAC3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
SMILESCC(C)COCc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H17FO3/c1-10(2)8-18-9-12-5-3-11(7-13(12)15)4-6-14(16)17/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyDAGQNEFSISUVBA-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.10
Rot. Bonds6

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

3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 54974637) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
PubChem CID54974637
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
SMILESCC(C)COCc1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C14H17FO3/c1-10(2)8-18-9-12-5-3-11(7-13(12)15)4-6-14(16)17/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyDAGQNEFSISUVBA-UHFFFAOYSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.10
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-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-3-[4-(butan-2-yloxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 109375600
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
CID 109375524
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
3-[3-fluoro-4-(phenoxymethyl)phenyl]prop-2-enoic acid
CID 76908633
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
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[3-fluoro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 115987116
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
3-[3-fluoro-4-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908354

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid (CID 54974637) is 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid is CC(C)COCc1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is DAGQNEFSISUVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-10(2)8-18-9-12-5-3-11(7-13(12)15)4-6-14(16)17/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid?
3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 252.28 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).