propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate

C14H14FNO2 — CID 177388981

IUPACpropyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate
SMILESCCCOC(=O)/C(C#N)=C\c1ccc(C)c(F)c1
InChIInChI=1S/C14H14FNO2/c1-3-6-18-14(17)12(9-16)7-11-5-4-10(2)13(15)8-11/h4-5,7-8H,3,6H2,1-2H3/b12-7-
InChIKeyPRXASZMQGVYCCH-GHXNOFRVSA-N
MW247.27 g/mol
LogP2.99
Rot. Bonds4

About propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate

propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate (PubChem CID 177388981) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namepropyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate
PubChem CID177388981
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Namepropyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate
SMILESCCCOC(=O)/C(C#N)=C\c1ccc(C)c(F)c1
InChIInChI=1S/C14H14FNO2/c1-3-6-18-14(17)12(9-16)7-11-5-4-10(2)13(15)8-11/h4-5,7-8H,3,6H2,1-2H3/b12-7-
InChIKeyPRXASZMQGVYCCH-GHXNOFRVSA-N
XLogP2.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
propyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 72595600
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744

Frequently Asked Questions

What is the IUPAC name of propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
The IUPAC name of propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate (CID 177388981) is propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
The canonical SMILES for propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate is CCCOC(=O)/C(C#N)=C\c1ccc(C)c(F)c1.
What is the InChIKey of propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
The InChIKey is PRXASZMQGVYCCH-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-3-6-18-14(17)12(9-16)7-11-5-4-10(2)13(15)8-11/h4-5,7-8H,3,6H2,1-2H3/b12-7-.
What are the key properties of propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate?
propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate has a molecular weight of 247.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 177388981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).