propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate

C13H14FIO2 — CID 165388574

IUPACpropyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(F)c1ccccc1I
InChIInChI=1S/C13H14FIO2/c1-3-8-17-13(16)9(2)12(14)10-6-4-5-7-11(10)15/h4-7,12H,2-3,8H2,1H3
InChIKeyOJHGABQDWDEKEO-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.81
Rot. Bonds5

About propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate

propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate (PubChem CID 165388574) has the molecular formula C13H14FIO2 and a molecular weight of 348.16 g/mol. Its IUPAC name is propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate
PubChem CID165388574
Molecular FormulaC13H14FIO2
Molecular Weight348.16 g/mol
Exact Mass348.00
IUPAC Namepropyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(F)c1ccccc1I
InChIInChI=1S/C13H14FIO2/c1-3-8-17-13(16)9(2)12(14)10-6-4-5-7-11(10)15/h4-7,12H,2-3,8H2,1H3
InChIKeyOJHGABQDWDEKEO-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[fluoro-[4-(trifluoromethyl)phenyl]methyl]prop-2-enoate
CID 165388590
propan-2-yl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388592
ethyl 2-[(2-fluorophenyl)-hydroxymethyl]prop-2-enoate
CID 11127932
tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
ethyl 2-methylidene-3-phenoxyhexanoate
CID 15482668
2-(2-iodophenyl)hexanamide
CID 141277814
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
2-(2-iodophenyl)ethyl 2-methylprop-2-enoate;hydroiodide
CID 172855401
butyl 2-fluoro-2-(2-methylphenyl)acetate
CID 168864548
ethyl 2-(2-iodophenyl)prop-2-enoate
CID 131700037
dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101063941

Frequently Asked Questions

What is the IUPAC name of propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate?
The IUPAC name of propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate (CID 165388574) is propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate.
What is the SMILES notation for propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate?
The canonical SMILES for propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate is C=C(C(=O)OCCC)C(F)c1ccccc1I.
What is the InChIKey of propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate?
The InChIKey is OJHGABQDWDEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FIO2/c1-3-8-17-13(16)9(2)12(14)10-6-4-5-7-11(10)15/h4-7,12H,2-3,8H2,1H3.
What are the key properties of propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate?
propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate has a molecular weight of 348.16 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[fluoro-(2-iodophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 165388574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).