4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate

C14H17FO3 — CID 59747405

IUPAC4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C)c(F)c1
InChIInChI=1S/C14H17FO3/c1-3-14(16)18-9-5-4-8-17-12-7-6-11(2)13(15)10-12/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyVCNHAVKSWHDQMD-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.02
Rot. Bonds7

About 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate

4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate (PubChem CID 59747405) has the molecular formula C14H17FO3 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
PubChem CID59747405
Molecular FormulaC14H17FO3
Molecular Weight252.28 g/mol
Exact Mass252.12
IUPAC Name4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(C)c(F)c1
InChIInChI=1S/C14H17FO3/c1-3-14(16)18-9-5-4-8-17-12-7-6-11(2)13(15)10-12/h3,6-7,10H,1,4-5,8-9H2,2H3
InChIKeyVCNHAVKSWHDQMD-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
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

6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
CID 174332719
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
[3,5-difluoro-4-[4-(19-prop-2-enoyloxynonadecoxy)benzoyl]oxyphenyl] 4-(19-prop-2-enoyloxynonadecoxy)benzoate
CID 158106157
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465
[2,5-difluoro-4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxyphenyl] 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 159457880

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate?
The IUPAC name of 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate (CID 59747405) is 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate.
What is the SMILES notation for 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate?
The canonical SMILES for 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(C)c(F)c1.
What is the InChIKey of 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate?
The InChIKey is VCNHAVKSWHDQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3/c1-3-14(16)18-9-5-4-8-17-12-7-6-11(2)13(15)10-12/h3,6-7,10H,1,4-5,8-9H2,2H3.
What are the key properties of 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate?
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate has a molecular weight of 252.28 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate is sourced from PubChem (CID 59747405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).