ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate

C18H16FNO3 — CID 724690

IUPACethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c1-2-23-18(22)15-5-3-4-6-16(15)20-17(21)12-9-13-7-10-14(19)11-8-13/h3-12H,2H2,1H3,(H,20,21)
InChIKeyDCWLRHQVINUHOL-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.65
Rot. Bonds5

About ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate

ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate (PubChem CID 724690) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
PubChem CID724690
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Nameethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C18H16FNO3/c1-2-23-18(22)15-5-3-4-6-16(15)20-17(21)12-9-13-7-10-14(19)11-8-13/h3-12H,2H2,1H3,(H,20,21)
InChIKeyDCWLRHQVINUHOL-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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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Related Compounds

ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
N-[(2S)-butan-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 26706277
N-butan-2-yl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 43013684
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 40715780
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
[2-(dimethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7982534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate (CID 724690) is ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is DCWLRHQVINUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-2-23-18(22)15-5-3-4-6-16(15)20-17(21)12-9-13-7-10-14(19)11-8-13/h3-12H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate?
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate has a molecular weight of 313.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 724690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).