prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate

C14H12FNO3 — CID 5286662

IUPACprop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate
SMILESC#CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C14H12FNO3/c1-3-8-19-14(18)13(16-10(2)17)9-11-4-6-12(15)7-5-11/h1,4-7,9H,8H2,2H3,(H,16,17)/b13-9-
InChIKeyVAHBDRMFIPFPET-LCYFTJDESA-N
MW261.25 g/mol
LogP1.48
Rot. Bonds4

About prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate

prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 5286662) has the molecular formula C14H12FNO3 and a molecular weight of 261.25 g/mol. Its IUPAC name is prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameprop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate
PubChem CID5286662
Molecular FormulaC14H12FNO3
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Nameprop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate
SMILESC#CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O
InChIInChI=1S/C14H12FNO3/c1-3-8-19-14(18)13(16-10(2)17)9-11-4-6-12(15)7-5-11/h1,4-7,9H,8H2,2H3,(H,16,17)/b13-9-
InChIKeyVAHBDRMFIPFPET-LCYFTJDESA-N
XLogP1.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate (CID 5286662) is prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate is C#CCOC(=O)/C(=C/c1ccc(F)cc1)NC(C)=O.
What is the InChIKey of prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VAHBDRMFIPFPET-LCYFTJDESA-N. The full InChI is InChI=1S/C14H12FNO3/c1-3-8-19-14(18)13(16-10(2)17)9-11-4-6-12(15)7-5-11/h1,4-7,9H,8H2,2H3,(H,16,17)/b13-9-.
What are the key properties of prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 261.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 5286662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).