[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C19H18FNO3 — CID 724413

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)c1C
InChIInChI=1S/C19H18FNO3/c1-13-4-3-5-17(14(13)2)21-18(22)12-24-19(23)11-8-15-6-9-16(20)10-7-15/h3-11H,12H2,1-2H3,(H,21,22)/b11-8+
InChIKeyYJARIQJQMUDULI-DHZHZOJOSA-N
MW327.36 g/mol
LogP3.64
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 724413) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID724413
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)c1C
InChIInChI=1S/C19H18FNO3/c1-13-4-3-5-17(14(13)2)21-18(22)12-24-19(23)11-8-15-6-9-16(20)10-7-15/h3-11H,12H2,1-2H3,(H,21,22)/b11-8+
InChIKeyYJARIQJQMUDULI-DHZHZOJOSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.64
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 [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 724413) is [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is YJARIQJQMUDULI-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-13-4-3-5-17(14(13)2)21-18(22)12-24-19(23)11-8-15-6-9-16(20)10-7-15/h3-11H,12H2,1-2H3,(H,21,22)/b11-8+.
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 327.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 724413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).