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

C14H17FO4 — CID 109375524

IUPAC(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
SMILESCOCCCOCc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H17FO4/c1-18-7-2-8-19-10-12-5-3-11(9-13(12)15)4-6-14(16)17/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)/b6-4+
InChIKeyJPSBKOWHWQIWGI-GQCTYLIASA-N
MW268.28 g/mol
LogP2.48
Rot. Bonds8

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

(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid (PubChem CID 109375524) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
PubChem CID109375524
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Name(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid
SMILESCOCCCOCc1ccc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C14H17FO4/c1-18-7-2-8-19-10-12-5-3-11(9-13(12)15)4-6-14(16)17/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)/b6-4+
InChIKeyJPSBKOWHWQIWGI-GQCTYLIASA-N
XLogP2.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.48
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-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
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-[5-fluoro-2-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233123
(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
3-[4-methoxy-3-(pentoxymethyl)phenyl]prop-2-enoic acid
CID 76908991
3-fluoro-4-(3-methoxypropoxymethyl)aniline
CID 64768894
(E)-3-[2-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-enoic acid
CID 103404278
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]methanamine
CID 60919309

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid (CID 109375524) is (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid is COCCCOCc1ccc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is JPSBKOWHWQIWGI-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17FO4/c1-18-7-2-8-19-10-12-5-3-11(9-13(12)15)4-6-14(16)17/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 268.28 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).