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

C18H16FNO3 — CID 5286664

IUPACbenzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21)/b17-11-
InChIKeyGEVZLYJNCPXVDQ-BOPFTXTBSA-N
MW313.33 g/mol
LogP3.05
Rot. Bonds5

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

benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 5286664) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate
PubChem CID5286664
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Namebenzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate
SMILESCC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21)/b17-11-
InChIKeyGEVZLYJNCPXVDQ-BOPFTXTBSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate (CID 5286664) is benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate is CC(=O)N/C(=C\c1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is GEVZLYJNCPXVDQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21)/b17-11-.
What are the key properties of benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate?
benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 313.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 5286664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).