ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate

C19H15FN2O3 — CID 139073174

IUPACethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O3/c1-2-25-19(24)16(12-21)17(13-8-10-15(20)11-9-13)22-18(23)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,22,23)/b17-16-
InChIKeyUHQLCBHGYJRATQ-MSUUIHNZSA-N
MW338.34 g/mol
LogP3.05
Rot. Bonds5

About ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate

ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 139073174) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate
PubChem CID139073174
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Nameethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O3/c1-2-25-19(24)16(12-21)17(13-8-10-15(20)11-9-13)22-18(23)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,22,23)/b17-16-
InChIKeyUHQLCBHGYJRATQ-MSUUIHNZSA-N
XLogP3.05
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate (CID 139073174) is ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C(\NC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is UHQLCBHGYJRATQ-MSUUIHNZSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-2-25-19(24)16(12-21)17(13-8-10-15(20)11-9-13)22-18(23)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,22,23)/b17-16-.
What are the key properties of ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate?
ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 338.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-benzamido-2-cyano-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 139073174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).