propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

C12H12F2O2 — CID 141353403

IUPACpropyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7H2,1H3/b6-4+
InChIKeyIZEPQHJRUQFYST-GQCTYLIASA-N
MW226.22 g/mol
LogP2.93
Rot. Bonds4

About propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate

propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate (PubChem CID 141353403) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
PubChem CID141353403
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Namepropyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
SMILESCCCOC(=O)/C=C/c1ccc(F)c(F)c1
InChIInChI=1S/C12H12F2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7H2,1H3/b6-4+
InChIKeyIZEPQHJRUQFYST-GQCTYLIASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
butyl 3-(3-fluoro-4-hydroxyphenyl)prop-2-enoate
CID 77267688
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
propyl 3-(4-iodophenyl)prop-2-enoate
CID 140807754
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
butyl 3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 66733763
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714

Frequently Asked Questions

What is the IUPAC name of propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The IUPAC name of propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate (CID 141353403) is propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate.
What is the SMILES notation for propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The canonical SMILES for propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate is CCCOC(=O)/C=C/c1ccc(F)c(F)c1.
What is the InChIKey of propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
The InChIKey is IZEPQHJRUQFYST-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12F2O2/c1-2-7-16-12(15)6-4-9-3-5-10(13)11(14)8-9/h3-6,8H,2,7H2,1H3/b6-4+.
What are the key properties of propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate?
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate has a molecular weight of 226.22 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 141353403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).