[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

C21H20FNO4 — CID 9484211

IUPAC[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C21H20FNO4/c1-15(24)23-13-12-16-6-8-18(9-7-16)20(25)14-27-21(26)11-10-17-4-2-3-5-19(17)22/h2-11H,12-14H2,1H3,(H,23,24)/b11-10+
InChIKeyPZDYDTIWRJBBBC-ZHACJKMWSA-N
MW369.39 g/mol
LogP2.94
Rot. Bonds8

About [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate

[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 9484211) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID9484211
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C21H20FNO4/c1-15(24)23-13-12-16-6-8-18(9-7-16)20(25)14-27-21(26)11-10-17-4-2-3-5-19(17)22/h2-11H,12-14H2,1H3,(H,23,24)/b11-10+
InChIKeyPZDYDTIWRJBBBC-ZHACJKMWSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7489309
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-fluorobenzoate
CID 7874655
(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
benzyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 140721856
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 46622786
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8002802
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613278
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457612
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613193

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 9484211) is [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is CC(=O)NCCc1ccc(C(=O)COC(=O)/C=C/c2ccccc2F)cc1.
What is the InChIKey of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is PZDYDTIWRJBBBC-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-15(24)23-13-12-16-6-8-18(9-7-16)20(25)14-27-21(26)11-10-17-4-2-3-5-19(17)22/h2-11H,12-14H2,1H3,(H,23,24)/b11-10+.
What are the key properties of [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 369.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-acetamidoethyl)phenyl]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9484211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).