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

C18H16FNO3 — CID 2613193

IUPAC[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C18H16FNO3/c1-13-6-9-15(10-7-13)20-17(21)12-23-18(22)11-8-14-4-2-3-5-16(14)19/h2-11H,12H2,1H3,(H,20,21)/b11-8+
InChIKeyANJYFCUAOHXLPN-DHZHZOJOSA-N
MW313.33 g/mol
LogP3.33
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 2613193) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID2613193
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2F)cc1
InChIInChI=1S/C18H16FNO3/c1-13-6-9-15(10-7-13)20-17(21)12-23-18(22)11-8-14-4-2-3-5-16(14)19/h2-11H,12H2,1H3,(H,20,21)/b11-8+
InChIKeyANJYFCUAOHXLPN-DHZHZOJOSA-N
XLogP3.33
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 ≤ 53.33
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

(2-anilino-2-oxoethyl) (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613261
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 40613375
[2-(4-methylanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 733131
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533920
[2-(3-ethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970069
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(2-fluorophenyl)prop-2-enoate
CID 126807763
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485363
(2-anilino-2-oxoethyl) 3-(4-methylphenyl)prop-2-enoate
CID 725024
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 2613193) is [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2ccccc2F)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is ANJYFCUAOHXLPN-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-13-6-9-15(10-7-13)20-17(21)12-23-18(22)11-8-14-4-2-3-5-16(14)19/h2-11H,12H2,1H3,(H,20,21)/b11-8+.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 313.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2613193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).